| Issue Date | Title | Author(s) |
| 1998 | A structural study of the interaction of dibenzyldiaza-18-crown-6 with neodymium(III) nitrate hexahydrate | Saleh, M.I. ; Salhin, A. ; Saad, B. ; Zain, S.M. ; Rahman, N.A. ; Arifin, Z. |
| 2001 | An insight to the cleavage of β-carotene to vitamin A: A molecular mechanics study | Mohamed, N. ; Hashim, R. ; Rahman, N.A. ; Zain, S.M. |
| 2010 | An ONIOM study on the enantioselective Diels-Alder reaction catalyzed by SiO2 - Immobilized chiral oxazaborolidinium cation | Omar, N.Y.M. ; Rahman, N.A. ; Zain, S.M. |
| 2007 | An ontology-based reasoning framework for reaction mechanisms simulation | Tang, Y.C.A. ; Zain, S.M. ; Rahman, N.A. ; Abdullah, R. |
| 2009 | Deriving causal explanation from qualitative model reasoning | Tang, A.Y.C. ; Zain, S.M. ; Rahman, N.A. ; Abdullah, R. |
| 2011 | Design of new competitive dengue Ns2b/Ns3 protease inhibitors-a computational approach | Frimayanti, N. ; Chee, C.F. ; Zain, S.M. ; Rahman, N.A. |
| 2010 | Discovering new competivive dengue DEN2 NS2B/NS3 inhibitors using similarity searching | Frimayanti, N. ; Zain, S.M. ; Rahman, N.A. |
| 2008 | Embedding explanation facility in chemistry educational software: Towards the Qualitative Reasoning approach | Tang, A.Y.C. ; Zain, S.M. ; Rahman, N.A. ; Abdullah, R. |
| 2011 | Fragment-based molecular design of new competitive Dengue Den2 Ns2b/Ns3 inhibitors from the components of fingerroot (Boesenbergia rotunda) | Frimayanti, N. ; Zain, S.M. ; Lee, V.S. ; Wahab, H.A. ; Yusof, R. ; Rahman, N.A. |
| 2009 | Generating qualitative causal graph using modeling constructs of qualitative process theory for explaining organic chemistry reactions | Tang, A.Y.C. ; Abdullah, R. ; Zain, S.M. ; Rahman, N.A. |
| 2014 | GPU accelerated molecular dynamics simulations for protein-protein interaction of ankyrin complex | Kodchakorn, K. ; Dokmaisrijan, S. ; Chong, W.L. ; Payaka, A. ; Wisitponchai, T. ; Nimmanpipug, P. ; Zain, S.M. ; Rahman, N.A. ; Tayapiwatana, C. ; Lee, V.S. |
| 2013 | Improved SCFV ANTI-HIV-1 P17 binding affinity guided from the theoretical calculation of pairwise decomposition energies and Computational Alanine Scanning | Tue-Ngeun, P. ; Kodchakorn, K. ; Nimmanpipug, P. ; Lawan, N. ; Nangola, S. ; Tayapiwatana, C. ; Rahman, N.A. ; Zain, S.M. ; Lee, V.S. |
| 2008 | Pheophorbide b ethyl ester from a chlorella vulgaris dietary supplement | Chee, C.F. ; Rahman, N.A. ; Zain, S.M. ; Ng, S.W. |
| 2016 | QSAR, in silico docking and in vitro evaluation of chalcone derivatives as potential inhibitors for H1N1 virus neuraminidase | Yaeghoobi, M. ; Frimayanti, N. ; Chee, C.F. ; Ikram, K.K. ; Najjar, B.O. ; Zain, S.M. ; Abdullah, Z. ; Wahab, H.A. ; Rahman, N.A. |
| 2012 | Transition state study of cyclization step in peptide catalyzed flavanone synthesis | Lee, V.S. ; Lee, Y.K. ; Frimayanti, N. ; Zain, S.M. ; Wahab, H.A. ; Rahman, N.A. |
| 2011 | Validation of quantitative structure-activity relationship (QSAR) model for photosensitizer activity prediction | Frimayanti, N. ; Yam, M.L. ; Lee, H.B. ; Othman, R. ; Zain, S.M. ; Rahman, N.A. |
