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Journal of Molecular Graphics & Modelling|May 14, 2018
An integrated computational approach of molecular dynamics simulations, receptor binding studies and pharmacophore mapping analysis in search of potent inhibitors against tuberculosisShivangi Agarwal, Ekta Verma, Vivek Kumar, et al.Journal of Molecular Graphics & Modelling|May 15, 2018
Structural dynamics and quantum mechanical aspects of shikonin derivatives as CREBBP bromodomain inhibitorsSarmistha Mitra, Raju DashJournal of Molecular Graphics & Modelling|May 19, 2018
In Silico study of the active site of Helicobacter pylori urease and its inhibition by hydroxamic acidsRicha Arora, Upasana Issar, Rita KakkarJournal of Molecular Graphics & Modelling|May 2, 2018
An accurate empirical method to predict the adsorption strength for π-orbital contained molecules on two dimensional materialsHongping Li, Changwei Wang, Suhang Xun, et al.Journal of Molecular Graphics & Modelling|May 7, 2018
Adsorption studies of volatile organic compounds on germanene nanotube emitted from banana fruit for quality assessment - A density functional applicationU Srimathi, V Nagarajan, R ChandiramouliJournal of Molecular Graphics & Modelling|August 28, 2018
Proposing novel TNFα direct inhibitor Scaffolds using fragment-docking based e-pharmacophore modeling and binary QSAR-based virtual screening protocols pipelineMehreen Zaka, Bilal Haider Abbasi, Serdar DurdagiJournal of Molecular Graphics & Modelling|August 27, 2018
Diarylcyclopropane hydroxamic acid inhibitors of histone deacetylase 4 designed by combinatorial approach and QM/MM calculationsJakub Kollar, Vladimir FrecerJournal of Molecular Graphics & Modelling|June 14, 2019
DFT study of electronic and optical properties of silicene functionalized with chemical groupsM Barhoumi, K Lazaar, M SaidJournal of Molecular Graphics & Modelling|May 28, 2014
Effects of substituents on tetracene derivatives on their stabilities and singlet fissionLi Shen, Yuhan Chen, Xiyou Li, et al.Journal of Molecular Graphics & Modelling|May 28, 2014
The inhibitory effect of helenalin on telomerase activity is attributed to the alkylation of the CYS445 residue: evidence from QM/MM simulationsZhiqiang Zhang, Liancai Xu, Hon-Yeung CheungPageof 400