Curriculum Vitae

PROF. DR. VANNAJAN SANGHIRAN LEE

Professor
  • Department of Chemistry
    Faculty of Science
  • vannajan
  • 0379676731

BIOGRAPHY

Prof. Dr. Vannajan Sanghiran Lee received her BSc (1994) in Chemistry from Chiang Mai University, Thailand and PhD (2001) in Pharmaceutical Sciences and Physical Chemistry from University of Missouri-Kansas City, USA under the scholarship from the Institute of Promotion and Development Science and Technology Project, Thailand. After that she received the Post Doctoral Scholarship (2002) from the Thailand Research Fund and worked at the Computational Chemistry Unit Cell (CCUC), Chulalongkorn University, Thailand. Presently, she is working as a lecturer and researcher in Computational Simulation and Modeling Laboratory (CSML), Department of Chemistry and Center for Innovation in Chemistry, Chiang Mai University, Chiang Mai, Thailand. In 2010, she has joined the school of pharmaceutical sciences, University Sains Malaysia as a visiting researcher. She has recently worked as a senior lecturer at Department of chemistry, University of Malaya. Her present research interest includes computer-aided molecular modeling and computational chemistry using Molecular Dynamics (MD), Monte Carlo Simulations (MC) and Quantum Mechanics (QM) in diverse research and development fields such as biomolecular/material design.

AREAS OF EXPERTISE

  • THEORETICAL CHEMISTRY
    Computational Chemistry, Modeling and Simulations, Bioinformatics

ACADEMIC QUALIFICATION

  • PhD (Chemistry), (Chemistry)
    University of Missouri, Kansas City
  • BSc (Chemistry), (Chemistry)
    Chiang Mai University, Thailand

ADMINISTRATIVE DUTIES

  • ACS UM Student Chapters Advisor and Coordinator
    01 Dec 2021 - 31 Dec 2022 (University Malaya)
  • Deputy Head of Computational Chemistry Research Group
    01 Jan 2018 - 31 Dec 2022 (University Malaya)
  • Deputy Head
    15 Apr 2020 - 31 Dec 2021 (Department of Physics, Faculty of Science)
  • JKIT committee
    01 Jan 2018 - 28 Feb 2021 (Department of Chemistry, Faculty of Science)
  • ACS UM representative
    01 Jan 2018 - 31 Dec 2020 (National)
  • Deputy Head of Center of Theoretical and Computational Physics
    01 Jan 2018 - 31 Dec 2018 (University Malaya)
  • Supervisor
    01 Jan 2012 - 01 Jan 2018 (University Malaya)
  • Supervisor
    01 Mar 2013 - 01 Jan 2018 (National)
  • Committee member, Teaching Committee Unit (Physical Chemistry)
    01 Jan 2016 - 19 Jan 2017 (Department of Chemistry, Faculty of Science)
  • Deputy Head of Center of Theoretical and Computational Physics
    01 Jan 2016 - 31 Dec 2016 (University Malaya)
  • Deputy Head
    01 Jan 2014 - 31 Dec 2015 (Department of Physics, Faculty of Science)

MEMBERSHIPS

  • AMERICAL CHEMICAL SOCIETY, REPRESENTATIVE
    2018 to 2020 (International)

AWARD AND STEWARDSHIP

  • Travel awards International ACS Interchapter Sharing Session with Chiang Mai University; ACS UM Student Chapter; Muhammad Zhafran Zakaria, Title: Creating Successful ACS Student Chapter, 17 July 20
    MolDesign SSN, 2023 (National)
  • Finalist on Materials Lecture Award Universiti Malaya Level, Muhammad Zhafran Zakaria, Dr. Chong Woon Gie, Assoc. Prof. Dr. Vannajan Sanghiran Lee, Title: Computational Insights on HMPA as an addit
    UM, 2023 (International)
  • 7)Finalist on Geographical Information System (GIS) Organised by KuREKA UM. Muhammad Zhafran Zakaria, Ruzanna Yahya, Nor Akmalyati Sulong, Anis Najwa Abdul Rani, and Assoc. Prof. Dr. Vannajan Sanghir
    UM, 2023 (University)
  • ACS UM Student Chapter Award: Outstanding 2023
    ACS, 2023 (National)
  • 20231st Runner Up on Oleorangers; Debunk The Myth of Cooking Oil. Muhammad Zhafran and Assoc. Prof. Dr. Vannajan Sanghiran Lee, Title: All oils are the same? 20236.
    UM, 2023 (University)
  • 20231st Runner Up on 2023 SMART AI Competition, Ruzanna Yahya, Anis Najwa Abdul Rani, Muhammad Zhafran Zakaria, Assoc Prof. Dr. Vannajan Sanghiran Lee, Title: Feeding the Future: SMART AI Enhancing o
    UM, 2023 (University)
  • 2023Ashok kumar Mandal, Dr. Sharifah, Assoc. Prof. Dr. Vannajan Sanghiran Lee 2nd Best Poster Presenter on ACS Global Innovation Imperatives and 7th International Conference Computer on Science and T
    ACS, 2023 (International)
  • Sustainable Development Goals International Innovative Awards
    Malaysia Technology Expo, 2021 (National)
  • Student Chapter Award: Honorable Mention Award
    Americal Chemical Society, 2020 (International)
  • ACS on campus poster award. 2-Aryl-3-(arylideneamino)-1,2-dihydroquinazoline-4(3H)-ones as inhibitors of cholinesterases and self- induced ?-amyloid (A?) aggregation: biological evaluations and mechanistic insights from molecular dynamics simulations, Sukumaran, S. D., Faraj, F. L., Lee, V. S., Othman, R. & Buckle, M. J. C. Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur, Malaysia & The American Chemical Society (ACS) on Campus, 2019, National. (Poster Presentation)
    Americal Chemical Society, 2019 (International)
  • Certificate for oral presentation in the 1st international conference on applied microbiology
    VNUHCM-University of Science, Ho Chi Minh City, Vietnam, 2016 (International)
  • Certificate of appreciation as speaker in CADD workshop 2016
    USM, 2016 (National)
  • Certificate of attendance
    Chiang Mai University, 2016 (International)
  • Certificate of appreciation in contribution as invited speaker
    USM, 2016 (International)
  • Best oral presentation award,ICPMAT2015,18-20 Nov 2015, Chiang Mai, Thailand.
    0th International Conference on the Physical Properties and Application of Advanced Materials (ICPMAT2015), Chiang Mai University, Thailand, 2015 (International)
  • Material Lecture Awards 2015: Supervise the student, Ms. Hana Atiqah Abdul Karim, Towards a cure for HIV : In Silico Protein Engineering of a Novel Biomaterial, awarded as the representative of Malaysia for Material Lecture Award,UK
    Material Lecture Award,UK, 2015 (National)

PUBLICATIONS

Article in Journal
WoS
  1. Juntit, On-anong; Sornsuwan, Kanokporn; Wisitponchai, Tanchanok; Lee, Vannajan Sanghiran; Sakkhachornphop, Supachai; Yasamut, Umpa; Tayapiwatana, Chatchai (2023). Dimeric Ankyrin with Inverted Module Promotes Bifunctional Property in Capturing Capsid to Impede HIV-1 Replication, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 24(6). doi:10.3390/ijms24065266
  2. Gautam, Vertika; Gaurav, Anand; Masand, Neeraj; Lee, Vannajan Sanghiran; Patil, Vaishali M. (2022). Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system, MOLECULAR DIVERSITY. . doi:10.1007/s11030-022-10489-3
  3. Chan, W. C., Saad, H. M., Sim, K. S., Lee, V. S., Ang, C. W., Yeong, K. Y., & Tan, K. W. (2021). A rhodamine based chemosensor for solvent dependent chromogenic sensing of cobalt (II) and copper (II) ions with good selectivity and sensitivity: Synthesis, filter paper test strip, DFT calculations and cytotoxicity. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, 262, 14. doi: 10.1016/j.saa.2021.120099
  4. Chanajaree, R., Sriuttha, M., Lee, V. S., & Wittayanarakul, K. (2021). Thermodynamics and kinetics of cationic/anionic dyes adsorption on cross-linked chitosan. Journal of Molecular Liquids, 322, 9. doi: 10.1016/j.molliq.2020.114507
  5. Somboon, T., Mahalapbutr, P., Sanachai, K., Maitarad, P., Lee, V. S., Hannongbua, S., & Rungrotmongkol, T. (2021). Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease. Journal of Molecular Liquids, 322, 10. doi: 10.1016/j.molliq.2020.114999
  6. Sukumaran, S. D., Nasir, S. B., Tee, J. T., Buckle, M. J. C., Othman, R., Adb Rahman, N., . . . Chee, C. F. (2021). Analogues of 2 '-hydroxychalcone with modified C4-substituents as the inhibitors against human acetylcholinesterase. Journal of Enzyme Inhibition and Medicinal Chemistry, 36(1), 130-137. doi: 10.1080/14756366.2020.1847100
  7. Keyen, U., Nimmanpipug, P., Lee, V. S. (2020). Crystal structures and pressure-induced phase transformations of LiAlH4: A first-principles study. Aip Advances, 10(2), 8. doi: 10.1063/1.5142780
Scopus
  1. Al-Nema M., Gaurav A., Lee V.S. (2023). Designing of 2,3-dihydrobenzofuran derivatives as inhibitors of PDE1B using pharmacophore screening, ensemble docking and molecular dynamics approach, Computers in Biology and Medicine. 159. doi:10.1016/j.compbiomed.2023.106869
  2. Chong W.L., Saparpakorn P., Sangma C., Lee V.S., Hannongbua S. (2023). Insight into free energy and dynamic cross-correlations of residue for binding affinity of antibody and receptor binding domain SARS-CoV-2, Heliyon. 9(1). doi:10.1016/j.heliyon.2022.e12667
  3. Eid E.E.M., Alshehade S.A., Almaiman A.A., Kamran S., Lee V.S., Alshawsh M.A. (2023). Enhancing the Anti-Leukemic Potential of Thymoquinone/Sulfobutylether- -cyclodextrin (SBE- -CD) Inclusion Complexes, Biomedicines. 11(7). doi:10.3390/biomedicines11071891
  4. Gautam V., Gaurav A., Masand N., Lee V.S., Patil V.M. (2023). Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system, Molecular Diversity. 27(2), 959-985. doi:10.1007/s11030-022-10489-3
  5. Khor S.-H., Tan R.S.-H., Kerk C.-Y., Lee M.L.-Y., Phang S.-W., Lee V.S. (2023). Sensor performance and computational study of polyaniline film in ethylenediamine detection, Polymer Engineering and Science. . doi:10.1002/pen.26547
  6. Le-Dao H.-A., Dinh T.-T., Tran T.L., Lee V.S., Tran-Van H. (2023). Molecular Dynamics Simulations Reveal Novel Interacting Regions of Human Prion Protein to Brucella abortus Hsp60 Protein, Molecular Biotechnology. . doi:10.1007/s12033-023-00655-9
  7. Leong S.T., Liew S.Y., Khaw K.Y., Ahmad Hassali H., Richomme P., Derbre S., Lee V.S., Yahya R., Awang K. (2023). 13C NMR-based dereplication using MixONat software to decipher potent anti-cholinesterase compounds in Mesua lepidota bark, Bioorganic Chemistry. 141. doi:10.1016/j.bioorg.2023.106859
  8. Liew S.Y., Sivasothy Y., Shaikh N.N., Javaid K., Isa D.M., Lee V.S., Choudhary M.I., Awang K. (2023). Natural -glucosidase inhibitors from selected medicinal plants in Malaysia, Journal of the National Science Foundation of Sri Lanka. 51(2), 299-309. doi:10.4038/jnsfsr.v51i2.11177
  9. Mekzali N.W., Chee C.W., Abdullah I., Lee Y.K., Rashid N.N., Lee V.S., Othman R., Hashim N.M., Chee C.F. (2023). Effects of Alkoxy Chain Length and 1-Hydroxy Group on Anticolorectal Cancer Activity of 2-Bromoalkoxyanthraquinones, Medicinal chemistry (Shariqah (United Arab Emirates)). 19(9), 897-905. doi:10.2174/1573406419666230410134213
  10. Nahir C.F., Putra M.Y., Wibowo J.T., Lee V.S., Yanuar A. (2023). THE POTENTIAL OF INDONESIAN MARINE NATURAL PRODUCT WITH DUAL TARGETING ACTIVITY THROUGH SARS-COV-2 3CLPRO AND PLPRO: AN IN SILICO STUDIES, International Journal of Applied Pharmaceutics. 15(5), 171-180. doi:10.22159/ijap.2023v15i5.48416
  11. Nawawi M.F., Salleh N.M., Lee V.S., Cheng S.-F. (2023). Synthesis, characterization and structure-mesomorphic properties relationship of palm-based azo-ester bridged liquid crystals from caprylic acid, Industrial Crops and Products. 199. doi:10.1016/j.indcrop.2023.116765
  12. Ong C.L., Lai Y.C., Heidelberg T., Tang W.K., Lee V.S., Khaligh N.G., Juan J.C. (2023). Highly effective ashless and non-corrosive dimercaptobenzothiadiazole as multifunctional lubricant additives in naphthenic base oil, RSC Advances. 13(44), 30733-30742. doi:10.1039/d3ra05692a
  13. Shalauddin M., Akhter S., Basirun W.J., Lee V.S., Marlinda A.R., Ahmed S.R., Rajabzadeh A.R., Srinivasan S. (2023). Bimetallic metal organic framework anchored multi-layer black phosphorous nanosheets with enhanced electrochemical activity for paracetamol detection, Electrochimica Acta. 454. doi:10.1016/j.electacta.2023.142423
  14. Tan X.H., Chong W.L., Lee V.S., Abdullah S., Jasni K., Suarni S.Q., Perera D., Sam I.-C., Chan Y.F. (2023). Substitution of Coxsackievirus A16 VP1 BC and EF Loop Altered the Protective Immune Responses in Chimera Enterovirus A71, Vaccines. 11(8). doi:10.3390/vaccines11081363
  15. Abdullah, A. A., Lee, Y. K., Chin, S. P., Lim, S. K., Lee, V. S., Othman, R., . . . Heh, C. H. (2020). Discovery of dengue virus inhibitors. Current Medicinal Chemistry, 27(30), 4945-5036. doi:10.2174/0929867326666181204155336
  16. Keyen, U., Nimmanpipug, P., Lee, V. S. (2020). Crystal structures and pressure-induced phase transformations of LiAlH4: A first-principles study. AIP Advances, 10(2). doi: 10.1063/1.5142780
  17. Lythell, E., Lythell, E., Suard az, R., Suard az, R., Suard az, R., Suard az, R., . . . Mulholland, A. J. (2020). Resistance to the "last resort" antibiotic colistin: A single-zinc mechanism for phosphointermediate formation in MCR enzymes. Chemical Communications, 56(50), 6874-6877. doi:10.1039/d0cc02520h
  18. Mahalapbutr, P., Lee, V. S., & Rungrotmongkol, T. t. r. g. c. (2020). Binding Hotspot and Activation Mechanism of Maltitol and Lactitol toward the Human Sweet Taste Receptor. Journal of Agricultural and Food Chemistry, 68(30), 7974-7983. doi:10.1021/acs.jafc.0c02580
  19. Nimmanpipug, P., Lee, V. S., Kruanopparatana, P., Yu, L. D. (2020). Geant4-DNA simulation of radiation effects in DNA on strand breaks from ultra-low-energy particles. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 475, 77-83. doi: 10.1016/j.nimb.2020.05.007
  20. Petdum, A., Sirirak, J., Lee, V. S., Nienaber, H. A., Panchan, W., Sooksimuang, T., & Wanichacheva, N. (2020). New [5]helicene derivatives with large stokes shifts for Hg2+ determination and their application in drinking water, river water and tuna fillet. Science, Engineering and Health Studies, 14(1), 32-46.
Others
  1. Mahendra, CK; Tan, LTH; Pusparajah, P; Htar, TT; Chuah, LH; Lee, VS; Low, LE; Tang, SY; Chan, KG; Goh, BH 2020. Detrimental Effects of UVB on Retinal Pigment Epithelial Cells and Its Role in Age-Related Macular Degeneration. OXIDATIVE MEDICINE AND CELLULAR LONGEVITY
  2. Nutho, B; Pengthaisong, S; Tankrathok, A; Lee, VS; Cairns, JKR; Rungrotmongkol, T; Hannongbua, S 2020. Structural Basis of Specific Glucoimidazole and Mannoimidazole Binding by Os3BGlu7. BIOMOLECULES
  3. Somboon, T., Mahalapbutr, P., Sanachai, K., Maitarad, P., Lee, V. S., Hannongbua, S., & Rungrotmongkol, T. (2020). Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease. Journal of Molecular Liquids, 114999.
  4. Somboon, T., Mahalapbutr, P., Sanachai, K., Maitarad, P., Lee, V.S., Hannongbua, S. and Rungrotmongkol, T., 2020. Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease. Journal of Molecular Liquids, p.114999.
  5. Suwanhom, P; Nualnoi, T; Khongkow, P; Lee, VS; Lomlim, L 2020. Synthesis and evaluation of chromone-2-carboxamido-alkylamines as potent acetylcholinesterase inhibitors. MEDICINAL CHEMISTRY RESEARCH
  6. Woon, KL; Wong, WS; Chanlek, N; Nakajima, H; Tunmee, S; Lee, VS; Ariffin, A; Songsiriritthigul, P 2020. Work function modification of PEDOT:PSS by mixing with barium acetylacetonate. RSC ADVANCES
  7. Chiangraeng, N., Lee, V. S., & Nimmanpipug, P. (2019). Phase separation dynamics and morphologies prediction of PEO-b-PMMA copolymer by atomistic and mesoscopic simulations. Journal of Metals, Materials and Minerals, 28(2).
  8. Chiangraeng, N; Lee, VS; Nimmanpipug, P 2019. Coarse-Grained Modelling and Temperature Effect on the Morphology of PS-b-PI Copolymer. POLYMERS.  (Tier 1, Impact Factor = 2.935)
  9. Chiangraeng, N; Lee, VS; Nimmanpipug, P 2019. Coarse-Grained Modelling and Temperature Effect on the Morphology of PS-b-PI Copolymer. POLYMERS.  (Tier 1, Impact Factor = 2.935)
  10. Gautam, V.; Chong, W. L.; Chin, S. P.; Zain, S. M.; Rahman, N. A.; Vao-soongnern, V.; Lee, V. S. (2018). Loop dynamics behind the affinity of DARPins towards ERK2: Molecular dynamics simulations (MDs) and elastic network model (ENM). Journal of Molecular Liquids 274, 612-620.
  11. Gautam, V; Chong, WL; Chin, SP; Zain, SM; Rahman, NA; Vao-soongnern, V; Lee, VS 2019. Loop dynamics behind the affinity of DARPins towards ERK2: Molecular dynamics simulations (MDs) and elastic network model (ENM). JOURNAL OF MOLECULAR LIQUIDS.  (Tier 1, Impact Factor = 4.513)
  12. Gautam, V; Chong, WL; Chin, SP; Zain, SM; Rahman, NA; Vao-soongnern, V; Lee, VS 2019. Loop dynamics behind the affinity of DARPins towards ERK2: Molecular dynamics simulations (MDs) and elastic network model (ENM). JOURNAL OF MOLECULAR LIQUIDS.  (Tier 1, Impact Factor = 4.513)
  13. Isa, DM; Chin, SP; Chong, WL; Zain, SM; Abd Rahman, N; Lee, VS 2019. Dynamics and binding interactions of peptide inhibitors of dengue virus entry. JOURNAL OF BIOLOGICAL PHYSICS
  14. Kara, J; Suwanhom, P; Wattanapiromsakul, C; Nualnoi, T; Puripattanavong, J; Khongkow, P; Lee, VS; Gaurav, A; Lomlim, L 2019. Synthesis of 2-(2-oxo-2H-chromen-4-yl)acetamides as potent acetylcholinesterase inhibitors and molecular insights into binding interactions. ARCHIV DER PHARMAZIE.  (Tier 2, Impact Factor = 2.288)
  15. Karim, H. A. A.; Rungrotmongkol, T.; Zain, S. M.; Rahman, N. A.; Tayapiwattana, C.; Lee, V. (2019). Designed antiviral ankyrin-A computational approach to combat HIV-1 via intracellular pathway by targeting the viral capsid of HIV-1. Journal of Molecular Liquids 277, 63-69.
  16. Karim, HAA; Rungrotmongkol, T; Zain, SM; Abd Rahman, N; Tayapiwattana, C; Lee, V 2019. Designed antiviral ankyrin - A computational approach to combat HIV-1 via intracellular pathway by targeting the viral capsid of HIV-1. JOURNAL OF MOLECULAR LIQUIDS
  17. Seki, Y; Matsunaga, K; Ke, Y; Takebayashi, T; Ninoyu, M; Kakugawa, K; Lee, VS; Takahara, S 2019. Photo-induced Aggregation of Single-walled Carbon Nanotubes from Dispersion by Using a Photochromic Dispersant. JOURNAL OF PHOTOPOLYMER SCIENCE AND TECHNOLOGY.  (Tier 4, Impact Factor = 0.868)
  18. Tee, HK; Tan, CW; Yogarajah, T; Lee, MHP; Chai, HJ; Hanapi, NA; Yusof, SR; Ong, KC; Lee, VS; Sam, IC; Chan, YF 2019. Electrostatic interactions at the five-fold axis alter heparin-binding phenotype and drive enterovirus A71 virulence in mice. PLOS PATHOGENS.  (Tier 1, Impact Factor = 6.158)
  19. Woon, KL; Wong, WS; Chanlek, N; Nakajima, H; Tunmee, S; Songsiriritthigul, C; Lee, VS; Songsiriritthigul, P 2019. Conformational distortion in solution processable PVK:TcTa blends and the effect on extra warm white organic phosphorescent light emitting diodes. ORGANIC ELECTRONICS.  (Tier 1, Impact Factor = 3.680)
  20. Chiangraeng, N., Lee, V. S., & Nimmanpipug, P. (2018, December). Miscibility of PS-PI diblock copolymer by Molecular Dynamic and Mesoscopic Simulations. In Journal of Physics: Conference Series (Vol. 1144, No. 1, p. 012103). IOP Publishing.
  21. Fatima, A.; Abdul, A. B. H.; Abdullah, R.; Karjiban, R. A.; Lee, V. S. (2018). Docking studies reveal zerumbone targets beta-catenin of the Wnt-beta-catenin pathway in breast cancer. J. Serb. Chem. Soc. 83, (5), 575-591.
  22. Hanim, N., Nadiah, S., Halim, A. and Zain, S. (2018) .Modification of Anti-cancer Co-crystal for Thymidylate Synthase Inhibition : Molecular Dynamics Study, Chiang Mai Journal of Science, 45(6), pp. 1 13.
  23. Hashim, A. H.; Zain, S. M.; Lee, V. S.; Said, S. M. (2018).Electronic, magnetic and structural properties of Co3O4 (100) surface: a DFT+ U study. Applied Surface Science 427, 1090-1095.
  24. Nabi, A., Tasneem, S., Jesudason, C. G., Lee, V. S., & Zain, S. B. M. (2018). Study of interaction between cationic surfactant (CTAB) and paracetamol by electrical conductivity, tensiometric and spectroscopic methods. Journal of Molecular Liquids, 256, 100-107.
  25. Nimmanpipug, P.; Kodchakorn, K.; Lee, V. S.; Yana, J.; Jarumaneeroj, C.; Phongtamrug, S.; Chirachanchai, S.(2018). Structural and transport phenomena of urocanate-based proton carrier in sulfonated poly (ether ether ketone) membrane composite. Journal of Polymer Science Part B: Polymer Physics 56, (24), 1625-1635.
  26. Saeed, IM; Alaba, P; Mazari, SA; Basirun, WJ; Lee, VS; Sabzoi, N 2018. Opportunities and challenges in the development of monoethanolamine and its blends for post-combustion CO2 capture. INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL
  27. Saoin, S; Wisitponchai, T; Intachai, K; Chupradit, K; Moonmuang, S; Nangola, S; Kitidee, K; Fanhchaksai, K; Lee, VS; Hong, SS; Boulanger, P; Chuankhayan, P; Chen, CJ; Tayapiwatana, C 2018. Deciphering critical amino acid residues to modify and enhance the binding affinity of ankyrin scaffold specific to capsid protein of human immunodeficiency virus type 1. ASIAN PACIFIC JOURNAL OF ALLERGY AND IMMUNOLOGY
  28. Sukumaran, S. D., Faraj, F. L., Lee, V. S., Othman, R., & Buckle, M. J. (2018). 2-Aryl-3-(arylideneamino)-1, 2-dihydroquinazoline-4 (3 H)-ones as inhibitors of cholinesterases and self-induced -amyloid (A ) aggregation: biological evaluations and mechanistic insights from molecular dynamics simulations. RSC Advances, 8(14), 7818-7831.
  29. Sukumaran, SD; Faraj, FL; Lee, VS; Othman, R; Buckle, MJC 2018. 2-Aryl-3-(arylideneamino)-1,2-dihydroquinazoline-4(3H)-ones as inhibitors of cholinesterases and self-induced beta-amyloid (A beta) aggregation: biological evaluations and mechanistic insights from molecular dynamics simulations. RSC ADVANCES
  30. Yam, S.-C.; Zain, S. M.; Lee, V. S.; Chew, K.-H. (2018). Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases. The European Physical Journal E 41, (7), 86.
  31. Amir-Hassan, A; Lee, VS; Baharuddin, A; Othman, S; Xu, YT; Huang, ML; Yusof, R; Abd Rahman, N; Othman, R 2017. Conformational and energy evaluations of novel peptides binding to dengue virus envelope protein. JOURNAL OF MOLECULAR GRAPHICS MODELLING
  32. Haron, N., Lee, V. S., Sairi, N. A., Zain, S. M., Alias, Y., & Aroua, M. K. (2016). Microstructures, interactions and dynamics properties studies of aqueous guanidinium triflate ionic liquid from molecular dynamics simulations. Journal of Molecular Liquids,227, 184 193.
  33. Haron, N; Lee, VS; Sairi, NA; Zain, SM; Alias, Y; Aroua, MK 2017. Microstructures, interactions and dynamics properties studies of aqueous guanidinium triflate ionic liquid from molecular dynamics simulations. JOURNAL OF MOLECULAR LIQUIDS
  34. Saoin, S., Wisitponchai, T., Intachai, K., Chupradit, K., Moonmuang, S., Nangola, S., ... & Boulanger, P. (2017). Deciphering critical amino acid residues to modify and enhance the binding affinity of ankyrin scaffold specific to capsid protein of human immunodeficiency virus type. Asian Pacific journal of allergy and immunology.
  35. Tan CW, Sam IC, Lee VS, Wong HV, Chan YF. 2017. VP1 residues around the five-fold axis of enterovirus A71 mediate heparan sulfate interaction. Virology; 501: 79-87.
  36. Tan, CW; Sam, IC; Chong, WL; Lee, VS; Chan, YF 2017. Polysulfonate suramin inhibits Zika virus infection. ANTIVIRAL RESEARCH
  37. Tan, CW; Sam, IC; Lee, VS; Wong, HV; Chan, YF 2017. VP1 residues around the five-fold axis of enterovirus A71 mediate heparan sulfate interaction. VIROLOGY
  38. Wisitponchai, T; Shoombuatong, W; Lee, VS; Kitidee, K; Tayapiwatana, C 2017. AnkPlex: algorithmic structure for refinement of near-native ankyrin-protein docking. BMC BIOINFORMATICS
  39. Wongrattanakamon, P; Lee, VS; Nimmanpipug, P; Sirithunyalug, B; Chansakaow, S; Jiranusornkul, S 2017. Insight into the molecular mechanism of P-glycoprotein mediated drug toxicity induced by bioflavonoids: an integrated computational approach. TOXICOLOGY MECHANISMS AND METHODS
  40. Abdullah, N. H., Thomas, N. F., Sivasothy, Y., Lee, V. S., Liew, S. Y., Noorbatcha, I. A., & Awang, K. (2016). Hyaluronidase Inhibitory Activity of Pentacylic Triterpenoids from Prismatomeris tetrandra (Roxb.) K. Schum: Isolation, Synthesis and QSAR Study. International journal of molecular sciences, 17(2), 143.
  41. Haron, N., Sairi, N. A., & Lee, V. S. (2016). Microstructures, interactions and dynamics properties studies of N-methyldiethanolamine+ guanidinium triflate ionic liquid+ water tertiary system at the standard temperature. Molecular Simulation, 42(8), 655-666.
  42. Hematpoor, A., Liew, S. Y., Chong, W. L., Azirun, M. S., Lee, V. S., & Awang, K. (2016). Inhibition and Larvicidal Activity of Phenylpropanoids from Piper sarmentosum on Acetylcholinesterase against Mosquito Vectors and Their Binding Mode of Interaction. PloS one, 11(5), e0155265.
  43. Kantawong, T., Lee, V. S., & Nimmanpipug, P. (2016). Anatase TiO2 (101) and wurtzite ZnO (001) modified polymer for visible light-photocatalytic efficiency enhancement. Integrated Ferroelectrics, 175(1), 120-129.
  44. Kodchakorn, K., Lee, V. S., Yana, J., & Nimmanpipug, P. (2016). Density functional theory calculations of hydrogen dissociative adsorption on platinum-involved alloy surfaces. Surface and Coatings Technology,306,35 40.
  45. Lee, L. F., Mariappan, V., Vellasamy, K. M., Lee, V. S., & Vadivelu, J. (2016). Antimicrobial activity of Tachyplesin 1 against Burkholderia pseudomallei: an in vitro and in silico approach. PeerJ 4, e2468.
  46. Lee, V. S., Ngaojampa, C., Nimmanpipug, P., & Yu, L. (2016). Monte carlo and molecular dynamics simulations of surface modification of DNA interacted with ultra-low-energy carbon atoms. Surface and Coatings Technology, 306,222-228
  47. Nadzri, N. I., Sabri, N. H., Lee, V. S., & Halim, S. N. A. (2016). 5-Fluorouracil Co-crystals and Their Potential Anti-cancer Activities Calculated by Molecular Docking Studies. Journal of Chemical Crystallography, 46(3), 144-154.
  48. Petrat, W., Wattanapiromsakul, C., Nualnoi, T., SABRI, N. H., LEE, V. S., & Lomlim, L. (2016). Cholinesterase inhibitory activity, kinetic and a molecular docking studies of N-(1-substituted-1H-1, 2, 3-triazole-4-yl)-aralkylamide derivatives. Walailak Journal of Science and Technology (WJST), 14(9).
  49. Piyanuch, P., Watpathomsub, S., Lee, V. S., Nienaber, H. A., & Wanichacheva, N. (2016). Highly sensitive and selective Hg 2+-chemosensor based on dithia-cyclic fluorescein for optical and visual-eye detections in aqueous buffer solution. Sensors and Actuators B: Chemical, 224, 201-208.
  50. S. Othman, C. S. Gan, N. Abd Rahman, V. S. Lee and R. Yusof. 2016 Alteration of cell membrane constituents by dengue virus for successive evasion of immune response. FEBS Journal 283 (Suppl 1) 57 DOI:10:10.1111/febs.13807
  51. Sabri, F. N., Monajemi, H., Zain, S. M., Wai, P. S., Rungrotmongkol, T., & Lee, V. S. (2016). Molecular conformation and UV visible absorption spectrum of emeraldine salt polyaniline as a hydrazine sensor. Integrated Ferroelectrics, 175(1), 202-210.
  52. Sangprasert, W., Sanghiran Lee, V., Yavirach, P., Boonyawan, D., & Nimmanpipug, P. (2016). Mechanical Properties Study of Plasma Treated Epoxy-Base Post in Dual-Material Systems. In Key Engineering Materials (Vol. 675, pp. 739-743). Trans Tech Publications.
  53. Atiqah Abdul Karim, H.; Tayapiwatana, C.; Nimmanpipug, P.; M Zain, S.; Abdul Rahman, N.; Sanghiran Lee, V. In Molecular Dynamics Simulation on Designed Antibodies of HIV-1 Capsid Protein (p24), Proceeding of 3rd International Conference on Computation for Science and Technology (ICCST-3), Atlantis Press, 2015, 85-88. doi:10.2991/iccst-15.2015.15.
  54. Chen, L; Lee, YK; Manmana, Y; Tay, KS; Lee, VS; Rahman, NA 2015. Synthesis, characterization, and theoretical study of an acrylamide-based magnetic molecularly imprinted polymer for the recognition of sulfonamide drugs. E-POLYMERS
  55. Chin, Y. P.; Raof, S. F. A.; Sinniah, S.; Lee, V. S.; Mohamad, S.; Manan, N. S. A. Inclusion complex of Alizarin Red S with -cyclodextrin: Synthesis, spectral, electrochemical and computational studies. Journal of Molecular Structure 2015, 1083, 236-244.
  56. Chong, W. L.; M Zain, S.; Othman, R.; Binti Othman, S.; Nimmanpipug, P.; Tayapiwatana, C.; Lee, V. S. In Exploration of Residue Binding Energy of Potential Ankyrin for Dengue Virus II from MD Simulations, Proceeding of 3rd International Conference on Computation for Science and Technology (ICCST-3), Atlantis Press, 2015, 101-103. doi:10.2991/iccst-15.2015.19.
  57. Fatima, A.; Abdul, A.B.H.;Abdullah, R.; Karjiban, R.A.; Lee, V.S. Binding mode analysis of zerumbone to key signal proteins in the tumor necrosis factor pathway , International Journal of Molecular Sciences, 2015, 16 (2), 2747-2766.
  58. Fiona N.-F. How, 1, Nurhidayah Jamaluddin, Siti Nadiah Abdul Halim, Vannajan Sanghiran Lee, Structure Determination and Tautomeric Transition of 3-Amino-1{[Bis(benzylsulfanyl) methylidene]amino}urea, 2015, Journal of Structural Chemistry, in press.
  59. Gautam, V.; Hanim Sabri, N.; Lim Chong, W.; M Zain, S.; Sanghiran Lee, V.; Gaurav, A. In Computational Alanine Scanning Mutagenesis: Characterizing the hotspots of ILK-Ankyrin Repeat and PINCH1 Complex, Proceeding of 3rd International Conference on Computation for Science and Technology (ICCST-3), Atlantis Press, 2015, 92-94. doi:10.2991/iccst-15.2015.17.
  60. Haron, N.; Sairi, N. A.; Lee, V. S. Microstructures, interactions and dynamics properties studies of N-methyldiethanolamine + guanidinium triflate ionic liquid + water tertiary system at the standard temperature. Molecular Simulation 2015, in press, http://dx.doi.org/10.1080/08927022.2015.1068942.
  61. Jindal, H. M.; Le, C. F.; Mohd Yusof, M. Y.; Velayuthan, R. D.; Lee, V. S.; Zain, S. M.; Isa, D. M.; Sekaran, S. D. Antimicrobial Activity of Novel Synthetic Peptides Derived from Indolicidin and Ranalexin against Streptococcus pneumoniae. PLoS ONE 2015, 10(6): e0128532. doi: 10.1371/journal.pone.0128532.
  62. Le, C.-F.; Yusof, M. Y. M.; Hassan, M. A. A.; Lee, V. S.; Isa, D. M.; Sekaran, S. D. In vivo efficacy and molecular docking of designed peptide that exhibits potent antipneumococcal activity and synergises in combination with penicillin. Sci. Rep. 2015, 5:11886, doi: 10.1038/srep11886
  63. Lum, K. Y.; Tay, S. T.; Le, C. F.; Lee, V. S.; Sabri, N. H.; Velayuthan, R. D.; Hassan, H.; Sekaran, S. D. Activity of Novel Synthetic Peptides against Candida albicans. Sci. Rep. 2015, 5:9657 doi:10.1038/srep09657.
  64. Nimmanpipug, P.; Laosombat, T.; Lee, V. S.; Vannarat, S.; Chirachanchai, S.; Yana, J.; Tashiro, K. Proton transfer mechanism of 1,3,5-tri(2- benzimidazolyl) benzene with a unique triple-stranded hydrogen bond network as studied by DFT-MD simulations. Chemical Engineering Science, 2015, 137, 404-411.
  65. Nokinsee, D.; Shank, L.; Lee, V. S.; Nimmanpipug, P. Estimation of Inhibitory Effect Against Tyrosinase Activity Through Homology Modeling and Molecular Docking , Enzyme research, 2015, in press.
  66. Piyanuch, P.; Watpathomsub, S.; Lee, V.S.; Nienaber, H.A.; Wanichacheva, N., Highly sensitive and selective Hg2+-chemosensor based on dithia- cyclic fluorescein for optical and visual-eye detections in aqueous buffer solution, Sensors & Actuators: B. Chemical, 2015, accepted.
  67. Rakitikul, W.; Lee, V. S.; Yavirach, P.; Boonyawan, D.; Nimmanpipug, P. Adhesion Improvement via Surface Functionalization of Epoxy-Resin Base Post by Low Temperature Plasma. Macromolecular Symposia 2015, 354, 13- 20.
  68. Seth, S.K.; Lee, V.S.; Yana, J.; Zain, S.M.; Cunha, A.C.; Ferreira, V.F.; Jord o, A.K.; De Souza, M.C.B.V.; Wardell, S.M.S.V.; Wardell, J.L.; Tiekink, E.R.T. Crystallographic and computational study of 1-(arylamino)-1,2,3-triazole- 4- carbohydrazides , CrystEngComm, 2015, 17 (11), 2255-2266.
  69. Yana, J.; Chirachanchai, S.; Jarumaneeroj, C.; Lee, V. S.; Kodchakorn, K.; Tashiro, K.; Nimmanpipug, P. DFT Study of Proton Transfer in Methyl Urocanate and Butyl Urocanate. Macromolecular Symposia 2015, 354, 99- 103.
  70. 1.Praditwongwan, W.; Chuankhayan, P.; Saoin, S.; Wisitponchai, T.; Lee, V.S.; Nangola, S.; Hong, S.S.; Minard, P.; Boulanger, P.; Chen, C-J.; Tayapiwatana, C. Crystal structure of an antiviral ankyrin targeting the HIV-1 capsid and molecular modeling of the ankyrin-capsid complex, J Comput Aided Mol Des, 2014, DOI 10.1007/s10822-014-9772-9.
  71. Frimayanti, N.; Lee, V. S.; Zain, S. M.; Wahab, H. A.; Abd. Rahman, N. 2D, 3D-QSAR, and pharmacophore studies on thiazolidine-4-carboxylic acid derivatives as neuraminidase inhibitors in H3N2 influenza virus. Medicinal Chemistry Research 2014, 23, 1447-1453.
  72. Kodchakorn, K.; Dokmaisrijan, S.; Payaka, A.; Wisitponchai, T.; Chong, W.; Zain, S.M.; Rahman N.A.; Nimmanpipug, P.; Tayapiwatana, C.; Lee, V.S. GPU accelerated molecular dynamics simulations for protein -protein interaction of ankyrin complex Integrated Ferroelectrics, 2014, 156,137 146
  73. Monajemi, H., Cheah, M. H., Lee, V. S., Zain, S. M., Abdullah, W. 2014. On the kinetics and reaction mechanisms of boronic acid in interaction with diols for non-enzymatic glucose monitoring applications: a hybrid DFT study Rsc Advances. (Tier 1, Impact Factor = 3.708)
  74. Monajemi, H., Cheah, M. H., Lee, V. S., Zain, S. M., Abdullah, W. 2014. On the kinetics and reaction mechanisms of boronic acid in interaction with diols for non-enzymatic glucose monitoring applications: a hybrid DFT study Rsc Advances. (Tier 1, Impact Factor = 3.708)
  75. Monajemi, H.; Cheah, M. H.; Lee, V. S.; Zain, S. M.; Tajuddin Wan Abdullah, W. A. On the kinetics and reaction mechanisms of boronic acid in interaction with diols for non-enzymatic glucose monitoring applications: A hybrid DFT study. RSC Advances 2014, 4, 10505-10513.
  76. Nimmanpipug, P., Srisombat, L., Saelor, A., Lee, V. S., Pramchu, S., Laosiritaworn, Y. 2014. Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate" Ceramics International. (Tier 1, Impact Factor = 2.086)
  77. Nimmanpipug, P., Srisombat, L., Saelor, A., Lee, V. S., Pramchu, S., Laosiritaworn, Y. 2014. Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate" Ceramics International. (Tier 1, Impact Factor = 2.086)
  78. P.M. Woi, M.A.A. Bakar, A.N. Rosli, V.S. Lee, M.R. Ahmad, S.M. Zain, Y. Alias. Does cation break cyano bond? A critical evaluation of nitrile-cation interaction. J. Mol Model, 2014, 20, 2219
  79. Praditwongwan, W., Chuankhayan, P., Saoin, S., Wisitponchai, T., Lee, V. S., Nangola, S., Hong, S. S., Minard, P., Boulanger, P., Chen, C. J., Tayapiwatana, C. 2014. Crystal structure of an antiviral ankyrin targeting the HIV-1 capsid and molecular modeling of the ankyrin-capsid complex Journal of Computer-Aided Molecular Design. (Tier 1, Impact Factor = 2.782)
  80. Praditwongwan, W., Chuankhayan, P., Saoin, S., Wisitponchai, T., Lee, V. S., Nangola, S., Hong, S. S., Minard, P., Boulanger, P., Chen, C. J., Tayapiwatana, C. 2014. Crystal structure of an antiviral ankyrin targeting the HIV-1 capsid and molecular modeling of the ankyrin-capsid complex Journal of Computer-Aided Molecular Design. (Tier 1, Impact Factor = 2.782)
  81. Rosli, A. N., Abu Bakar, M. A., Lee, V. S., Zain, S. M., Ahmad, M. R., Manan, N. S. A., Alias, Y., Woi, P. M. 2014. Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom-metal interaction Journal of Molecular Modeling. (Tier 2, Impact Factor = 1.867)
  82. Rosli, A. N., Abu Bakar, M. A., Lee, V. S., Zain, S. M., Ahmad, M. R., Manan, N. S. A., Alias, Y., Woi, P. M. 2014. Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom-metal interaction Journal of Molecular Modeling. (Tier 2, Impact Factor = 1.867)
  83. Rosli, A. N., Ahmad, M. R., Alias, Y., Zain, S. M., Lee, V. S., Woi, P. M. 2014. Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition Journal of Molecular Modeling. (Tier 2, Impact Factor = 1.867)
  84. Rosli, A. N., Ahmad, M. R., Alias, Y., Zain, S. M., Lee, V. S., Woi, P. M. 2014. Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition Journal of Molecular Modeling. (Tier 2, Impact Factor = 1.867)
  85. Rosli, A. N.; Ahmad, M. R.; Alias, Y.; Zain, S. M.; Lee, V. S.; Woi, P. M., Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition. Journal of Molecular Modeling. 20: 2533,2014. DOI: 10.1007/s00894-014-2533-9
  86. Rosli, A. N.; Bakar, M. A. A.; Lee, V. S.; Zain, S. M.; Ahmad, M. R.; Manan, N. S. A.; Alias, Y.; Woi, P. M., Rational design of carbonitrile- carboxaldehyde cation receptor models - probing the nature of heteroatom-metal interaction. Journal of Molecular Modeling, 2014. 20:2428; DOI: 10.1007/s00894- 014-2428-9.
  87. Saelor, A.; Wankawee, K.; Srisombat, L.; Lee, V. S.; Nimmanpipug, P. Investigation of octahedral hole geometry and strain induced of doped perovskite barium titanate (BaTi0.6Ni0.2Fe0.1O3). Integrated Ferroelectrics 2014, 156, 23-28
  88. Tue-nguen, P.; Nimmanpipug, P.; Lawan, N.; Nangola, S.; Tayapiwatana, C.; Lee, V. S., Identification of important residues by computational alanine scanning analysis interaction mechanisms of scFv anti-p17 complexes based on molecular dynamics simulation , Integrated Ferroelectrics, 2014, 156, 36 44.
  89. Woi, P. M., Bakar, M. A. A., Rosli, A. N., Lee, V. S., Ahmad, M. R., Zain, S. M., Alias, Y. 2014. Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction Journal of Molecular Modeling. (Tier 2, Impact Factor = 1.867)
  90. Woi, P. M., Bakar, M. A. A., Rosli, A. N., Lee, V. S., Ahmad, M. R., Zain, S. M., Alias, Y. 2014. Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction Journal of Molecular Modeling. (Tier 2, Impact Factor = 1.867)
  91. Woi, P. M.; Bakar, M. A. A.; Rosli, A. N.; Lee, V. S.; Ahmad, M. R.; Md Zain, S.; Alias, Y. Does cation break the cyano bond? A critical evaluation of nitrile- cation interaction. Journal of Molecular Modeling 2014, 20 (5), DOI: 10.1007/s00894-014-2219-3
  92. Yana, J.; Jeanpakdeesombut, S.; Jiranusornkul, S.; Lee, V. S.; Kodchakorn, K.; Dokmaisrijan, S.; Nimmanpipug, P. Molecular Modeling of a PNA/RNA Duplex - Cyanin Dye Complex , Integrated Ferroelectrics, 2014
  93. Ahmad Nazmi Rosli Maizathul Akmam Abu Bakar, Ninie Suhana Abdul Manan, Pei Meng Woi, Vannajan Sanghiran Lee, Sharifuddin Md Zain, Mohd Rais Ahmad and Yatimah Alias; G3 Assisted Rational Design of Chemical Sensor Array Using Carbonitrile Neutral Receptors, Sensors 2013, 13, 13835-13860
  94. Dokmaisrijan, S.; Payaka, A.; Tantishaiyakul, V.; Chairat, M.; Nimmanpipug, P.; Lee, V. S. Conformations and spectroscopic properties of laccaic acid A in the gas phase and in implicit water Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2013, 105, 125-134
  95. Jainontee, K.; Lee, V. S.; Prasitwattanaseree, S.; Grudpan, K. K-means clustering and hierarchical cluster analysis coupled with linear discriminant analysis to classify signals in osmotic fragility test for thalassemia screening Chiang Mai University Journal of Natural Sciences 2013, 12, 141-162
  96. Jainontee, K.; Lee, V. S.; Prasitwattanaseree, S.; Grudpan, K. Simultaneous spectrophotometric determination of food colorants employing multivariate calibration methods Chiang Mai University Journal of Natural Sciences 2013, 12, 163-176
  97. Lawan,N.; Muangpil, S.; Kungwan, N.; Meepowpan, P.; Lee, V.S.; Punyodom, W. Tin (IV) alkoxide initiator design for poly (D-lactide) synthesis using DFT Calculations Computational and Theoretical Chemistry, 2013, 1020, 121 126.
  98. Nimmanpipug, P.; Saelor, A.; Srisombat, L.; Lee, V. S.; Laosiritaworn, Y. Density functional theory investigation of site predilection of Fe substitution in barium titanate Ceramics International 2013, 39, S293- S296
  99. Tue-nguen, P.; Kodchakorn, K.; Nimmanpipug, P.; Lawan, N.; Nangola, S.; Tayapiwatana, C.; Rahman, N.A.; Zain, S.M.; Lee, V. S., Improved scFv Anti-HIV-1 p17 Binding Affinity Guided from the Theoretical Calculation of Pairwise Decomposition Energies and Computational Alanine Scanning , BioMed Research International, 2013, http://dx.doi.org/10.1155/2013/713585.
  100. Wanichacheva, N.; Prapawattanapol, N.; Sanghiran Lee, V.; Grudpan, K.; Petsom, A. Hg2+-induced self-assembly of a naphthalimide derivative by selective "turn-on" monomer/excimer emissions monomer/excimer emissions Journal of Luminescence 2013, 134, 686-690
  101. Wisitponchai, T.; Nimmanpipug, P.; Lee, V. S.; Tayapiwatana, C. MATLAB process for validating amino acids on CD4 involving in DARPin binding site from ZDOCK molecular docking database Chiang Mai Journal of Science 2013, 40, 232-239
  102. Abdallah, H. H., Mavri, J., Repic, M., Lee, V. S., Wahab, H. A. 2012. Chemical Reaction of Soybean Flavonoids with DNA: A Computational Study Using the Implicit Solvent Model International Journal of Molecular Sciences. (Tier 2, Impact Factor = 2.598)
  103. Abdallah, H. H., Mavri, J., Repic, M., Lee, V. S., Wahab, H. A. 2012. Chemical Reaction of Soybean Flavonoids with DNA: A Computational Study Using the Implicit Solvent Model International Journal of Molecular Sciences. (Tier 2, Impact Factor = 2.598)
  104. Abdallah, H. H.; Mavri, J.; Repi , M.; Lee, V. S.; Wahab, H.A. Chemical Reaction of Soybean Flavonoids with DNA: A Computational Study Using the Implicit Solvent Model Int. J. Mol. Sci. 2012, 13, 1269-1283; doi:10.3390/ijms13021269
  105. Frimayanti, N.; Zain, S. M.; Lee, V. S.; Wahab, H. A.; Yusof, R.; Rahman, N. A. Fragment-Based Molecular Design of New Competitive Dengue Den2 Ns2b/Ns3 Inhibitors from the Components of Fingerroot (Boesenbergia rotunda) , In Silico Biology, 2012, 11, 29 37. DOI 10.3233/ISB-2012-0442
  106. Paengsri, W; Lee, V.S.; Chong, W.L.; Wahab, H.A.; Baramee, A. Synthesis, Antituberculosis Activity and Molecular Docking Studies for Novel Naphthoquinone Derivatives. International Journal of Biological Chemistry, 2012, 42998-IJBC-AJ.
  107. Prapawattanapol, N.; Lee,V. S., Grudpan, K.; Wanichacheva, N.; Petsom, A. Hg2+-induced self-assembly of a naphthalimide derivative by selective "turn-on" monomer/excimer emissions , Journal of Luminescence, 2012, http://dx.doi.org/10.1016/j.jlumin.2012.07.009.
  108. Sangprasert, W.; Nimmanpipug, P.; Yavirach, P.; Lee, V. S.; Boonyawan, D. Epoxy Resin Surface Functionalization Using Atmospheric Pressure Plasma Jet Treatment Japanese Journal of Applied Physics, 2012, 51, 01AJ04
  109. Wainiphithapong, C., Hanmeng, O., Lee, V. S., Grudpan, K., Wanichacheva, N. 2012. Diphenylmaleimide derivatives and their efficiency in off-on Hg2+ fluorometric sensing Maejo International Journal of Science and Technology. (Tier 3, Impact Factor = 0.258)
  110. Wainiphithapong, C., Hanmeng, O., Lee, V. S., Grudpan, K., Wanichacheva, N. 2012. Diphenylmaleimide derivatives and their efficiency in off-on Hg2+ fluorometric sensing Maejo International Journal of Science and Technology. (Tier 3, Impact Factor = 0.258)
  111. Yana, J., Lee, V. S., Rattanachai, Y., Songsiriritthigul, P., Medhisuwakul, M., Vannarat, S., Dokmaisrijan, S., Vilaithong, T., Nimmanpipug, P. 2012. Computational and experimental study of low energy Ar+ bombardment on Nafion Surface Coatings Technology. (Tier 2, Impact Factor = 1.867)
  112. Yana, J., Lee, V. S., Rattanachai, Y., Songsiriritthigul, P., Medhisuwakul, M., Vannarat, S., Dokmaisrijan, S., Vilaithong, T., Nimmanpipug, P. 2012. Computational and experimental study of low energy Ar+ bombardment on Nafion Surface Coatings Technology. (Tier 2, Impact Factor = 1.867)
  113. Yana, J.; Lee, V. S; Rattanachai, Y.; Songsiriritthigul, P.; Medhisuwakul, M.; Vannarat, S.; Dokmaisrijan, S.; Vilaithong, T.; Nimmanpipug, P. Computational and Experimental Study of Low Energy Ar+ Bombardment on Nafion , Surface & Coatings Technology, 2012, doi: 10.1016/j.surfcoat.2012.02.051
  114. Jitonnom, J.; Lee, V. S.; Nimmanpipug, P.; Rowlands, H. A.; Mulholland, A. J. QM/MM Modeling of Substrate-Assisted Catalysis in Family 18 Chitinases: Conformational Changes and the Role of Asp142 in Catalysis in ChiB , Biochemistry, 2011, 50 (21), 4697 4711
  115. Jitonnom, J.; Mulholland, A. J.; Nimmanpipug, P.; Lee, V. S. Hybrid QM/MM study on the deglycosylation step of chitin hydrolysis catalysed by chitinase B from Serratia marcescens", Maejo Int. J. Sci. Technol, 2011, 5(01), 47-57
  116. Ngaojampa, C.; Nimmanpipug, P.; Yu, L.; Anuntalabhochai, S.; Lee, V.S. Combined quantum-mechanics/molecular-mechanics (QM/MM) dynamics simulation of A-DNA double strands irradiated by ultra-low-energy carbon ions , NIMB, 2011, 269, 504 510
  117. Nimmanpipug, P., Khampa, C., Lee, V. S., Nangola, S., Tayapiwatana, C. 2011. Identification of amino acid residues of a designed ankyrin repeat protein potentially involved in intermolecular interactions with CD4: Analysis by molecular dynamics simulations Journal of Molecular Graphics Modelling. (Tier 1, Impact Factor = 2.038)
  118. Nimmanpipug, P., Khampa, C., Lee, V. S., Nangola, S., Tayapiwatana, C. 2011. Identification of amino acid residues of a designed ankyrin repeat protein potentially involved in intermolecular interactions with CD4: Analysis by molecular dynamics simulations Journal of Molecular Graphics Modelling. (Tier 1, Impact Factor = 2.038)
  119. Nimmanpipug, P.; Khampa, C.; Lee, V. S.; Nangola, S.; Tayapiwatana, C. Identification of amino acid residues of a designed ankyrin repeat protein potentially involved in intermolecular interactions with CD4: analysis by molecular dynamics simulations" Journal of Molecular Graphics and Modelling, 2011, 31, 65-75.
  120. Dokmaisrijan, S.; Nimmanpipug P.; Lee, V. S., "The Gas Phase Conformations and Vibrational Spectra of Valine, Leucine and Isoleucine: An Ab Initio Study", Journal of Molecular Structure (THEOCHEM), 2010, 963, 130-136
  121. Khomhoi, P.; Sangprasert, W.; Lee, V. S.; Nimmanpug, P. "Theoretical Study of the Bombyx mori Silk Surface Functionalization: Quantum calculation of Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettability", Chiang Mai Journal of Science, 2010, 37(1), 106-115
  122. Lee, V.S.; Kodchakorn, K.; Jitonnom, J.; Nimmanpipug, P.; Kongtawelert, P.; Premanode, B. "Influence of Metal Cofactors and Water on the Catalytic Mechanism of Creatininase- Creatinine in Aqueous Solution from Molecular Dynamics Simulation and Quantum Study", J. Comput Aid Mol Des, 2010, 24, 879 886
  123. Lee, V.S.; Tue-ngeun, P.; Nangola, S.; Kitidee, K.; Jitonnom, J.; Nimmanpipug, P.; Jiranusornkul, S.; Tayapiwatana, C. "Pairwise decomposition of residue interaction energies of single chain Fv with HIV-1 p17 epitope variants". Mol. Imm., 2010, 47, 982-900
  124. Monajjemi, M.; Lee, V. S.; Honarparvar, B.; Khaleghian, M.; Mollamin F. Theoretical description of electromagnetic non-bonded interactions of radical, cationic, and anionic NH2BHNBHNH2 inside the B18N18 nano-ring", Journal of Physical Chemistry C, 2010, 114 (36), 15315 15330
  125. Ngaojampa, C.; Nimmanpipug, P.; Yu, L.; Anantalabhochai, S.; Lee, V. S. "Molecular Simulations of Interactions between Low-energy Nitrogen Ions and A-DNA in Vacuum", J. of Mol. Graph. Model. 2010, 28, 533-539
  126. Nokthai, P.; Shank, L.; Lee, V. S. "Molecular Modeling of Peroxidase and Polyphenol Oxidase: Substrate Specificity and Active Site comparison", Int. J. Mol. Sci. 2010, 11, 3266-3276
  127. Sangprasert, W., Lee, V. S.; Boonyawan, D.; Tashiro, K.; Nimmanpipug, P. "Sulfur Hexafluoride Plasma Surface Modification of Gly-Ala and Ala-Gly as Bombyx Mori Silk Model Compounds: Mechanism Investigations", J. of Mol. Struct, 2010, 963, 130-136
  128. Wanichacheva, N.; Kamkaew, A.; Watpathomsub, S.; Lee, V.S.; Grudpan, K. "2-[3-(2-aminoethylsulfanyl)propylsulfanyl]ethanamine bearing dansyl subunits: An efficient, simple, and rapid fluorometric sensor for the detection of mercury(II) ions", Chemistry Letters, 2010, 39, 1099-1101
  129. Wanichacheva, N.; Watpathomsub , S.; Lee, V. S.; Grudpan, K. "Synthesis of a Novel Fluorescent Sensor Bearing Dansyl Fluorophores for the Highly Selective Detection of Mercury (II) Ions", Molecules, 2010, 15, 1798-1810
  130. Yana, J.; Nimmanpipug, P.; Chirachanchai, S.; Dokmaisrijan, S.; Vannarat, S.; Vilaithong, T.; and Lee V. S. "Molecular dynamics simulations of Krytox-Silica-Nafion composite for high temperature fuel cell electrolyte membranes" Polymer 2010, 51, 4632-4638
  131. 23.Nimmanpipug, P., Lee, V. S.; Wolschann, Peter;, Hannongbua, S. "Litchi Chinensis-derived terpenoid as anti-HIV-1 protease agent: Structural design from molecular dynamics simulations", Molecular Simulation, 2009, 35, 673-680
  132. Kareuhanon, W.; Lee, V. S.; Nimmanpipug, P.; Tayapiwatana, C.; Pattarawarapan, M. "Synthesis of Molecularly Imprinted Polymers for Nevirapine using Dummy Template Imprinting Approach", Chromatographia, 2009, 70, 1531-1537
  133. Lee, V. S.; Nimmanpipug, P.; Mollaamin, F.; Kungwan, N.; Thanasanvorakun, S.; Monajjemi , M. "Investigation of SWCNT s electrical properties and normal mode analysis: Dielectric effects", Russ. J. Phys. Chem A. 2009, 83(1), 2288-2296
  134. Tue-ngeun, P.; Lee V.S.; Nimmanpipug, P.; Chaijaruwanich, J.; Prasitwattanaseree, S.; Traisathit, P. "FTIR and chemometric tools for the classification of Thai wines", Maejo International Journal of Science and Technology, 2009, 3(03), 446-458
  135. Nimmanpipug, P.; Lee, V. S.; Janhom, S.; Chaivan, P.; Boonyawan, D.;Tashiro, K. "Molecular Functionalization of Cold-Plasma-Treated Bombyx mori Silk", Macromolecular Symposia, 2008, 264(1), 107-112
  136. Nukoolkarn, V.; Lee, V. S.; Malaisree, M.; Aruksakunwong, O.; Hannongbua, S. "Molecular Dynamic Simulations Analysis of Ritronavir and Lopinavir as SARS-CoV 3CL pro Inhibitor", Journal of Theoretical Biology 2008, 254, 861-867
  137. Aruksakunwong, O.; Promsri, S.; Wittayanarakul, K.; Nimmanpipug, P.; Lee, V. S.; Wijitkosoom, A.; Sompornpisut, P.; Hannongbua, S. "Currently Developed HIV-1 Protease Inhibitors", Current Computer-Aided Drug Design, 2007, 3, 201-213
  138. Junkaew, A.; Jitonnom, J.; Nimmanpipug, P.; Lee, V. S. "Polymerizability of lactones calculated by molecular mechanics, semiempirical and density functional theory methods". Chiang Mai Journal of Science 2007, 34(1), 55-63
  139. Lee, V. S.; Nimmanpipug, P.; Aruksakunwong, O.; Promsri, S.; Sompornpisut, P.; Hannongbua, S. "Structure Analysis of Lead Fullerene-Based Inhibitor Bound to Human Immunodeficiency Virus Type 1 Protease in Solutions From Molecular Dynamics Simulations". Journal of Molecular Graphics Modeling 2007, 26, 558-570
  140. Nimmanpipug, P.; Jitonnom, J.; Ngaojampa, C.; Hannongbua, S.; Lee, V. S. "A computational H5N1 Neuraminidase Implicit Molecular Dynamics Model and Its Binding to Commercial Drugs". Molecular Simulations 2007, 33, 6-18, 487-493
  141. Nimmanpipug, P.; Lee, V. S.; Chaijaruanich, J.; Prasitwattanaseree, S.; Traisathit, P. "Structural Screening of HIV-1 Protease/inhibitor Docking by Non-Parametric Binomial Distribution Test". In Lecture Notes in Computer Science, Bioinformatics Research and Development; Springer Berlin: Heidelberg, 2007; Vol. 4414, pp. 119-130
  142. Yana, J.; Lee, V. S.; Nimmanpipug, P.; Dokmaisrijan, S.; Aukkaravittayapun, S.; Vilaithong, T. "Dry and wet molecular dynamics simulations of Nafion polymer electrolyte fuel cell membrane". Journal of Solid Mechanics and Materials Engineering 2007, 1, 4, 556 563
  143. Yeap, B.; Othman, A. S.; Lee, V. S.; Lee, C. "Molecular phylogenetics of the Asian subterranean termite, Coptotermes gestroi (Wasmann) and the Philippines milk termite, Coptotermes vastator Light (Isoptera: Rhinotermitidae)". Journal of Economic Entomology (Household and Structural Insects) 2007, 100, 467-474
  144. Aruksakunwong, O.; Wittayanarakul, K.; Sompornpisut, P.; Sanghiran, V.; Parasuk, V.; Hannongbua, S. "Structural and Dynamical Properties of Different Protonated States of Mutant HIV-1 Protease Complexed with the Saquinavir Inhibitor Studied by Molecular Dynamics Simulations", Journal of Molecular Graphic and Modelling 2006, 25, 324-332
  145. Wittayanarakul, K.; Aruksakunwong, O.; Sompornpisut, P.; Lee, V. S.; Parasuk, V.; Pinitglang, S.; Hannongbua, S. "Structure, Dynamics and Solvation of HIV-1 Protease/Saquinavir Complex in Aqueous Solution and their Contributions to Drug Resistance: Molecular Dynamic Simulations". Journal of Chemical Information and Modeling 2005, 45, 300-308
  146. Promsri, S.; Chuichay, P.; Lee, V. S.; Parasuk, V.; Hannongbua, S. "Molecular and Electronic Properties of HIV-1 Protease Inhibitor C60 derivatives as Studies by the ONIOM Method". Journal of Molecular Structure: THEOCHEM 2004, 715, 47-53
  147. Lee V. S.; Wittayanarakul, K.; Remsungnen T.; Parasuk V.; Sompornpisut, P.; Chantratita, W.; Sangma, C.; Vannarat, S.; Srichaikul, P.; Hannongbua, S.; Saparpakorn, P.; Treesuwan, W.; Aruksakulwong, O.; Promsri, S.; Chuakheaw, D.; Hannongbua, S. "Structure and Dynamics of SARS Coronavirus Proteinase: The Primary Key to the Designing and Screening for Anti-SARS Drugs". ScienceAsia 2003, 29, 181-188
  148. Sanghiran, V.; Schmitz, K. S. "Structure of Ion Cloud and Effective Charge of Spherical Colloidal Particle: Brownian Dynamic Simulations", Langmuir 2001, 16, 7566-7574
Chapter in Books
  1. Majid Monajjemi and Vannajan Sanghiran Lee (2011). Quantum Calculation in the Prediction of the Properties of Single-Walled Carbon Nanotubes (SWNTs) and Nanotube Bundles, Electronic Properties of Carbon Nanotubes, Jose Mauricio Marulanda (Ed.), ISBN: 978- 953-307-499-3, InTech, Available from: http://www.intechopen.com/articles/show/title/quantum- calculation-in-the-prediction-of-the-properties-of- single-walled-carbon-nanotubes-swnts-and-

RESEARCH INTEREST

  • Theoretical and experimental study of ankyrin repeat molecule as molecular architecture for protein recognition (Molecular modeling and simulations, computational chemistry)

RESEARCH PROJECT

National
  1. 2021 - 2025, Fundamental Research Grant Scheme (FRGS)
    Isolation Of Covid-19 Antiviral Agents From Neo-uvaria Foetida And Miliusa Longipes Using Fast Lcms/ms Based Molecular Networking ( Co-Researcher)
  2. 2020 - 2024, Fundamental Research Grant Scheme (FRGS)
    Top Down Formation Of The Atomically Precise Heterometallic Nanoclusters ( Co-Researcher)
  3. 2020 - 2024, Fundamental Research Grant Scheme (FRGS)
    The Effect Of Helical Twisting Power Of The Chiral Nematic Of Chitosan On Its Morphogenesis ( Co-Researcher)
  4. 2022 - 2024, Others MOHE - Top 100 (IIRG)-FNW
    Virtual Screening Towards Generation Of New Antidiabetic Type 2 Therapeutics ( Principal Investigator(PI))
  5. 2020 - 2023, RU Geran - Fakulti Program
    Development Of Cyanine Dye-based Infra-red Sensor For Real Time Health Monitoring ( Co-Researcher)
  6. 2020 - 2023, RU Geran - Fakulti Program
    In-depth Structural Determination Of Vital Polysaccharides Isolated From Ganoderma Boninense Pathogenic Hyphae ( Co-Researcher)
  7. 2020 - 2023, Fundamental Research Grant Scheme (FRGS)
    Tuning Energy Gap And Photoluminescence Of Graphene Quantum Dots By Size And Edge Effects: An Experimental And Theoretical Investigation ( Co-Researcher)
  8. 2020 - 2022, RU Geran - Fakulti Program
    Elucidating Molecular Conformation in Thermally Activated Delayed Fluorescence (TADF) in Solid State ( Co-Researcher)
  9. 2012 - 2015, Geran Penyelidikan Universiti Malaya (UMRG)
    Hits-To-Leads: Protein Inhibitors: Ankyrin ( Consultant)
  10. 2012 - 2014, Fundamental Research Grant Scheme (FRGS)
    Theoretical and experimental study of ankyrin repeat molecule as molecular architecture for protein recognition ( Principal Investigator(PI))
  11. 2011 - 2012, Short Term Research Fund (Vote F)(PJP)
    Computational Invesitigation of mechanistic aspects of the enantiomeric selectivity in peptide catalysed flavonone synthesis ( Principal Investigator(PI))
International
  1. 2021 - 2026, International Funding
    SATREPS : The Trilateral Collaboration Project for Anti-infectious Disease Drug Development: From Lead Optimization to Preclinical Testing ( Co-Researcher)

CONSULTANCY PROJECT

  • Yayasan Science to Action, Yayasan Science to Action
    01 Jan 2017 - 01 Jan 2025 (National)
  • Computational Chemistry/ Molecular Modelling / Simulations, Petronas
    01 Dec 2020 - 01 Dec 2020 (National)
  • Insilico Investigation On Dna Cross Reactivity, Biogene Technologies Sdn Bhd
    01 Dec 2020 - 01 Dec 2020 (National)
  • Design of Novel Glycyrrhizic and Glycyrrhetic Acids Analogues as Potential Treatment for Type Ii Diabetes Mellitus, Taylor's University
    01 Jan 2015 - 01 Jan 2015 (National)
  • Modeling and Computer Simulation Studies of Sugar Based Amphiphilic Systems, UM
    01 Jan 2014 - 01 Jan 2014 (National)
  • Molecular Modelling of Muscarinic Acetylcholine Receptors: Structural Basis of Ligand-Receptor Interactions, Faculty of Medicine, University of Malaya
    01 Jan 2014 - 01 Jan 2014 (National)
  • Examiner Ph.D Conversion Yau Ching Koon (Sgr100108), Dept of Chemistry, Fac of Science
    01 Feb 2013 - 01 Feb 2013 (National)
  • Examiner Ph.D Student Sri Devi a/P Sukumaran (Mgn090031), Fac of Medicine
    01 Feb 2012 - 01 Feb 2012 (National)
  • Reviewer for Physical Chemistry, Manuscript Jp-2012-12073q,  Physical Chemistry
    01 Feb 2012 - 01 Feb 2012 (International)

PAPER PRESENTED

PLENARY SPEAKER
  1. Molecular Dynamics and Related Method in Drug Discovery, Webinar Computational Approach for Design of Covid-19 Inhibitor, Sekelah Tinggi ILMI Farmasi Riau, Indonedia (International) (27 Aug 2020 - 27 Aug 2020)
  2. Quasiparticle energies of ground state and excited state of metal clusters using all-electron mixed basis of plane waves (PWs) and atomic orbitals (AOs), ACCMS-ICMG 2020 International Conference on Materials Genome , SRM University, Andhra Pradesh (International) (05 Feb 2020 - 07 Feb 2020)
INVITED SPEAKER
  1. Basic Statistical Mechanics, Computer-aided drug design (CADD) workshop 2016, USM (International) (30 Oct 2016 - 02 Nov 2016)
  2. MOLECULAR DYNAMICS SIMULATIONS AND GAUSSIAN NETWORK MODEL IN IMPROVING PROTEIN PROTEIN BINDING AFFINITY:HIV AND DENGUE CASES, AS-UM RESEARCH SYMPOSIUM ON LIFE SCIENCES AND PHYSICAL SCIENCES, ACADEMIA SINICA, TAIPEI, TAIWAN (International) (27 Oct 2016 - 28 Oct 2016)
  3. COMPUTATION STRATEGY TOWARDS INNOVATIVE GREEN AND SUSTAINABILITY RESEARCH, CMU-UM INNOVATIVE GREEN AND SUSTAINABILITY RESEARCH SYMPOSIUM, CHIANG MAI UNIVERSITY, THAILAND (International) (08 Aug 2016 - 09 Aug 2016)
  4. PROTEIN DYNAMICS AND CONFORMATIONAL DISORDER IN IMPROVING PROTEIN PROTEIN BINDING AFFINITY, THE 20TH INTERNATIONAL ANNUAL SYMPOSIUM ON COMPUTATIONAL SCIENCE AND ENGINEERING (ANSCSE20), KASETSART UNIVERSITY, BANGKOK, THAILAND (International) (28 Jul 2016 - 28 Jul 2016)
  5. Computer-aided design for protein point mutations for HIV and Dengue research, Computer Aided Drug Design Seminar and Workshop (08 Dec 2015 - 10 Dec 2015)
  6. Computational aided protein design for HIV and Dengue research, University of Malaya - Academia Sinica (UM-AS)Research Symposium (University) (18 Nov 2015 - 18 Nov 2015)
  7. Molecular dynamics simulations in designing protein point mutation , CTP@UM Colloquium on Modeling Cellular Dynamics  (University) (05 Nov 2015 - 06 Nov 2015)
  8. Molecular dynamics simulations in designing protein point mutation , CTP@UM Colloquium on Modeling Cellular Dynamics  (University) (05 Nov 2015 - 06 Nov 2015)
  9. Theoretical antiviral protein design targeting HIV-1 capsid through molecular dynamics simulations , The 8th conference of Asian Consortium on Computational Material Science (ACCMS-8), IAMS, Taiwan (International) (16 Jun 2015 - 18 Jun 2015)
  10. GPU accelerated molecular dynamics simulations for prediction of protein-peptide and protein-protein binding affinity, 40th MSBMB ((MALAYSIAN SOCIETY FOR BIOCHEMISTRY AND MOLECULAR BIOLOGY), 2015 (10 Jun 2015 - 11 Jun 2015)
  11. Screening of new compounds and Structure Guided Drug Design, Drug Development and Discovery Seminar and Workshop, Malaysian Institute of Pharmaceutical and Nutraceutical Science (IPHARM) and University of Sains Malaysia (04 Dec 2014 - 06 Dec 2014)
  12. Molecular modeling and simulaton of antibody with HIV-1 protease and DENV envelope, JOINT SEMINAR BETWEEN H.E.J. RESEARCH INSTITUTE OF CHEMISTRY, UNIVERSITY OF KARACHI, PAKISTAN WITH CENAR, UNIVERSITY OF MALAYA, Department of Chemistry, UM (International) (18 Dec 2012 - 18 Dec 2012)
EVENT ORGANISER
  1. CONSENSUS MUTATION-BASED PEPTIDE AGAINST DENGUE ENVELOP DOMAIN III FROM MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATIONS, ASIANALYSIS XIII, Chaing Mai University, CHIANGMAI, THAILAND (International) (08 Dec 2016 - 10 Dec 2016)
  2. Workshop: Gaussain & VASP , The 2nd Institute of Atomic and Molecular Sciences - University of Malaya (IAMS-UM) Research Collaboration Workshop: Gaussain & VASP (19 Nov 2015 - 20 Nov 2015)
  3. Designed Ankyrin-Repeat Protein for Viral Assembly Interruption, 3rd International Conference on Computation for Science and Technology (ICCST-3), 24, 2014 (22 Sep 2014 - 24 Sep 2014)
ORAL PRESENTER
  1. MONTE CARLO SIMULATIONS OF DNA INTERACTED WITH ULTRA-LOW-ENERGY CARBON ATOMS, 3RD GEANT4 SCHOOL & MONTE CARLO WORKSHOP FOR RADIOTHERAPY, IMAGING AND RADIATION PROTECTION, UNIVERSITY OF WOLLONGONG, AUSTRALIA (International) (26 Apr 2016 - 30 Apr 2016)
  2. Comparison of monte carlo and molecular dynamics simulation of A-DNA double strands irradiated by ultra-low-energy carbon ions, The 19th International Conference on Surface Modification of Materials by Ion Beams (SMMIB-19) (National) (22 Nov 2015 - 27 Nov 2015)
  3. Binding Residue Interactions of Synthetic Antiviral Peptide Inhibitors against Dengue Virus Entry from Molecular Docking and Dynamics Simulations, 10th International Conference on the Physical Properties and Application of Advanced Materials (ICPMAT2015)  (International) (17 Nov 2015 - 21 Nov 2015)
  4. Computational aided antibody design based on molecular docking and molecular dynamics simulation, International Symposia on Research towards Green Innovation (12 Jan 2015 - 13 Jan 2015)
POSTER PRESENTER
  1. Investigation of the interaction of antibody with DENV envelope, The 4th Seminar & Workshop on Computer-Aided Drug Design (CADD 2012) Puncak Alam, Malaysia. 3-7 December 2012, UiTM (International) (03 Dec 2012 - 07 Dec 2012)
PRESENTER
  1. Prepare yourself to be a Molecular Modeller: Mindset, Hardware and Software, MolDesign: Prepare yourself to be a Molecular Modeller: Mindset, Hardware and Software, MolDesign (National) (30 Oct 2020 - 30 Oct 2020)
  2. Automated protein mutation and biomolecular binding studies using nanoparticle tracking analysis and dynamic light scaterring in designing antiviral ankyrin targeting Hiv-1 p24, MGMS, Exploring mechanisms in biology: Theory and Experiment" conference, MGMS Singapore 2015 organizing committee (International) (25 Nov 2015 - 27 Nov 2015)

ACADEMIC/PROF. SERVICES

Evaluation
  1. (2022) Identification of Anti-Viral Therapeutics Against Evolving Viruses, International, (External Examiner)
  2. (2022) Hierarchical and Fragment Based Virtual Screening Approaches in The Discovery of Potent Acetylcholinesterase Inhibitor, National, (External Examiner)
  3. (2021) Multiscale Molecular Modeling for Prediction of Eor Surfactant Phase Behavior, National, (External Examiner)
  4. (2021) Multi-Target Approach for Anti-Osteoclastic Assay of Natural Substances, International, (External Examiner)
  5. (2021) Molecular Modelling and Biological Evaluation of Peptide Based Inhibitors for Dengue Virus, National, (External Examiner)
  6. (2021) Theoretical Densigned Ankyrin Repeat Protein for Targeting Envelope Protein Dengue Virus Ii, University, (Internal Assessor)
  7. (2021) Molecular Dynamics Simulations of Darpins as Inhibitors Against Cancer Associated Protein Kinases, University, (Internal Assessor)
Contribution to external organisation
  1. (2023) World Class Professor Program (Wcp), Visiting Professor At Its, Its (Institut Teknologi Sepuluh Nopemberdonesiam Indonesia,, International, (Visiting clinical specialists)
Contribution to event
  1. (2023) Acs Gii 2023 and 7th Iccst Will Be Held Offline On 8-10 December 2023 in Kuala Lumpur (Malaysia) With Theme of "Computers in Chemistry: Addressing Air Pollution Challenges With Sustainable Solutions" for Acs Gii 2023, and "Virtually Going Green: The Role of Computer Science and Engineering in Reducing Pollution and Toxicity" for 7th Iccst., International, (Event Organiser)

SUPERVISION

Postgraduate Student
PhD/ Doctoral
  1. (2020) Theoretical Study of Ankyrin that Recognizes E Protein of Flaviviruses, CHONG WEI LIM
  2. (2020) MOLECULAR DYNAMICS SIMULATIONS OF DARPINS AS INHIBITORS AGAINST CANCER ASSOCIATED PROTEIN KINASES, VERTIKA GAUTAM
  3. (2019) MOLECULAR DYNAMICS SIMULATIONS OF PHASE BEHAVIOR AND STRUCTURAL STUDIES OF GUANIDINIUM TRIFLATE IONIC LIQUID AND ITS MIXTURE WITH WATER AND N-METHYLDIETHANOLAMINE FOR CARBON DIOXIDE REMOVAL, NAIMAH BINTI HARON
  4. (2018) Theoretical Study of Ankyrin that Recognizes E Protein of Flaviviruses, CHONG WEI LIM
  5. (2018) PHYSICOCHEMICAL AND THERMODYNAMIC PROPERTIES OF BINARY AND TERNARY LIQUID MIXTURES, ARSHID NABI
  6. (2018) PHASE BEHAVIOR AND STRUCTURAL STUDIES OF GUANIDINIUM TRIFLATE IONIC LIQUID AND ITS MIXTURE WITH WATER AND N-METHYLDIETHANOLAMINE FOR CARBON DIOXIDE REMOVAL, NAIMAH HARON
  7. (2018) EXPERIMENTAL INVESTIGATION OF BINARY AND TERNARY LIQUID MIXTURES INCLUDING DRUG-SURFACTANT INTERACTIONS: PHYSICOCHEMICAL AND THERMODYNAMICAL ASPECTS AUGMENTED BY THEORETICAL AND COMPUTATIONAL ANALYSIS, ARSHID NABI
  8. (2018) Evaluation of Antioxidant Activity of Natural Product from Plant Using Horseradish Peroxidase (HRP): Molecular Docking, Molecular Dynamics Simulations, and Kinetics Analysis, VERTIKA GAUTAM
  9. (2017) EVALUATION OF 2?-HYDROXYCHALCONE AND 4(3H)- QUINAZOLINONE DERIVATIVES AS INHIBITORS OF CHOLINESTERASE AND AMYLOID-? AGGREGATION, SRI DEVI A/P SUKUMARAN
  10. (2017) DESIGN AND STUDY OF SELECTED FUNCTIONALIZED MONOMERS FOR MOLECULAR SENSING DEVICE, MAIZATHUL AKMAM BINTI A.BAKAR
  11. (2017) COMPUTATIONAL STUDY OF COBALT OXIDE: NANOPARTICLES, SURFACES AND THIN FILMS SUPPORTED ON METAL OXIDE SURFACES., ALA' OMAR HASAN ZAYED
  12. (2015) INSECTICIDAL ACTIVITY AND MECHANISM OF ACTION OF PHENYLPROPANOIDS ISOLATED FROM PIPER SARMENTOSUM AGAINST STORAGE INSECT PESTS AND MOSQUITO VECTORS, ARSHIA HEMATPOOR
Master
  1. (2019) THEORETICAL STUDIES OF BIOFERROELECTRICITY IN DNA/RNA NUCLEOBASES AND THEIR BASE PAIRS, YAM SEE CHUAN
  2. (2019) INTEGRATED IN SILICO TECHNIQUES FOR EXPLOITING THE BIOACTIVITY OF ANTIVIRAL, ANTIDIABETIC AND ANTIMICROBIAL COMPOUNDS, DIYANA BINTI MOHD ISA
  3. (2018) MOLECULAR MODELLING STUDIES OF DNA OLIGONUCLEOTIDES, YAM SEE CHUAN
  4. (2018) INTEGRATED IN SILICO TECHNIQUES FOR EXPLOITING ANTIVIRAL, ANTIDIABETIC AND ANTIMICROBIAL BIOACTIVE COMPOUNDS, DIYANA BINTI MOHD ISA
  5. (2017) COMPUTATIONAL DESIGN OF NOVEL ANKYRIN AS AN APPROACH TO COMBAT HIV-1 VIA THE INTRACELLULAR PATHWAY TARGETING THE VIRAL CAPSID, HANA ATIQAH BINTI ABD KARIM
  6. (2016) THEORETICAL UV-VIS SPECTROSCOPY AND MOLECULAR STIMULATIONS ON DOPED POLYANILINE AS A HYDRAZINE SENSOR, FATIN NADZIRAH BINTI SABRI
  7. (2016) HIV-1 PROTEASE DRUG RESISTANCE ANALYSIS USING VIDEO VISUALIZATION TOOL FROM MOLECULAR DYNAMICS SIMULATIONS, BILAL AFTAB USMAN
  8. (2016) COMPUTATIONAL DESIGN STRATEGY OF PHARMACEUTICAL CO-CRYSTALS: A CASE STUDY OF ANTI-CANCER DRUGS, NADIA HANIM BINTI SABRI
  9. (2015) Antimicrobial peptide susceptibility of Burkholderia pseudomallei, LEE LYN FAY
  10. (2012) Theoretical Studies on Electronic Structure of 5,5'-Dimethyl-2'-phenyl-2H,2'H-[3,4']bipyrazolyl-3'-ol and its tautomer, Cheong Chee Yeong
  11. (2011) QSAR prediction on peptide inhibitor for dengue virus., Teng Jingxin
  12. (2011) Pharmacophore modeling on peptide inhibitors of dengue virus NS3 protease, Choong Wei Lim

TEACHING

Bachelor
  1. (2021) SID3003 - Advanced Physical Chemistry
  2. (2021) SIC3015 - Computational Chemistry
  3. (2021) SIC3003 - Physical Chemistry III
  4. (2012) SCES2437 - Computational Chemistry

PATENT/IPR

  • Synthetic peptide inhibiting metalloprotease activity
    Patent (International)

COMMERCIALIZATION

  • Insilico analysis of cross reactivity, (Service)
  • Molecular dynamics simulation traning, (Service)

SOCIAL RESPONSIBILITY ACTIVITIES

  • Acs UM Chemfest2020: Global Issue and Sustainable Solutions, (19 Dec 2020 - 19 Dec 2020)