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Journal of Molecular Graphics & Modelling|May 16, 2017
DFT and TD-DFT theoretical studies on photo-induced electron transfer process on [Cefamandole].C60 nano-complexAvat Arman Taherpour, Morteza Jamshidi, Omid RezaeiJournal of Molecular Graphics & Modelling|April 27, 2017
Study of the mechanism of protonated histidine-induced conformational changes in the Zika virus dimeric envelope protein using accelerated molecular dynamic simulationsJixue Sun, Yang Li, Pi Liu, et al.Journal of Molecular Graphics & Modelling|May 23, 2017
Pharmacophore searching: A potential solution for correcting unknown ligands (UNK) labelling errors in Protein Data Bank (PDB'S)Musadiq Ibrahim, Adrian Jonathan Lapthorn, Mohammad IbrahimJournal of Molecular Graphics & Modelling|May 6, 2017
Structural comparison, docking and substrate interaction study of modeled endo-1, 4-beta xylanase enzyme of Bacillus brevisNidhi Mathur, Girish K Goswami, Amerendra Nath PathakJournal of Molecular Graphics & Modelling|May 2, 2017
Internal abstraction of dynemicin A: An MD approachAngus Beane, Bill R Miller, Carol A ParishJournal of Molecular Graphics & Modelling|May 25, 2018
In silico insight into voltage-gated sodium channel 1.7 inhibition for anti-pain drug discoveryMingxing Wang, Wei Li, Ying Wang, et al.Journal of Molecular Graphics & Modelling|July 10, 2017
Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applicationsPongthep Prajongtat, Songwut Suramitr, Somkiat Nokbin, et al.Journal of Molecular Graphics & Modelling|May 7, 2018
Interaction of monomeric Ebola VP40 protein with a plasma membrane: A coarse-grained molecular dynamics (CGMD) simulation studyMohamad Ariff Mohamad Yusoff, Azzmer Azzar Abdul Hamid, Noraslinda Mohammad Bunori, et al.Journal of Molecular Graphics & Modelling|September 1, 2016
Simulations reveal increased fluctuations in estrogen receptor-alpha conformation upon antagonist bindingHo Leung NgJournal of Molecular Graphics & Modelling|September 18, 2016
Integration of ligand and structure based approaches for identification of novel MbtI inhibitors in Mycobacterium tuberculosis and molecular dynamics simulation studiesLakshmi Maganti, Pradeep Grandhi, Nanda GhoshalPageof 407