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Journal of Molecular Graphics & Modelling|December 27, 2014
Exploration of the structural requirements of HIV-protease inhibitors using pharmacophore, virtual screening and molecular docking approaches for lead identificationMd Ataul Islam, Tahir S PillayJournal of Molecular Graphics & Modelling|December 2, 2014
Conformational diversity of bacterial FabH: implications for molecular recognition specificityAnuradha Mittal, Michael E JohnsonJournal of Molecular Graphics & Modelling|September 3, 2014
Potent angiotensin-converting enzyme inhibitory tripeptides identified by a computer-based approachTran Hai-Bang, Kuniyoshi ShimizuJournal of Molecular Graphics & Modelling|July 8, 2014
Identification of the transition state for fast reactions: the trapping of hydroxyl and methyl radicals by DMPO-A DFT approachBenjamín Aguilera-Venegas, Hernán SpeiskyJournal of Molecular Graphics & Modelling|October 24, 2013
Theoretical exploration to second-order nonlinear optical properties of new hybrid complexes via coordination interaction between (metallo)porphyrin and [MSiW11O39](3-) (M=Nb(V) or V(V)) polyoxometalatesTing Zhang, Nana Ma, Likai Yan, et al.Journal of Molecular Graphics & Modelling|March 21, 2013
DFT modeling of CO2 adsorption on Cu, Zn, Ni, Pd/DOH zeoliteDaniel Smykowski, Bartłomiej Szyja, Jerzy SzczygiełJournal of Molecular Graphics & Modelling|June 6, 2013
MD and QM/MM study on catalytic mechanism of a FAD-dependent enzyme ORF36: for nitro sugar biosynthesisYanwei Li, Lei Ding, Qingzhu Zhang, et al.Journal of Molecular Graphics & Modelling|September 11, 2015
Molecular dynamics simulation of temperature profile in partially hydrogenated graphene and graphene with grain boundaryErfan Lotfi, M Neek-Amal, M ElahiJournal of Molecular Graphics & Modelling|January 27, 2016
Molecular dynamics simulation of non-covalent single-walled carbon nanotube functionalization with surfactant peptidesAbolfazl Barzegar, Alireza Mansouri, Jafar AzamatJournal of Molecular Graphics & Modelling|January 27, 2016
Contribution of main chain and side chain atoms and their locations to the stability of thermophilic proteinsDharma Rao Tompa, M Michael Gromiha, K SarabojiPageof 400