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Journal of Molecular Graphics & Modelling|August 30, 2017
Protocol for fast screening of multi-target drug candidates: Application to Alzheimer's diseaseNguyen Quoc Thai, Hoang Linh Nguyen, Huynh Quang Linh, et al.Journal of Molecular Graphics & Modelling|September 1, 2017
Catalytic hydrogenation of CO2 over Pt- and Ni-doped graphene: A comparative DFT studyMehdi D Esrafili, Fahimeh Sharifi, Leila DinparastJournal of Molecular Graphics & Modelling|September 13, 2017
Theoretical investigation of the π+-π+ stacking interactions in substituted pyridinium ionAbolfazl Azizi, Ali EbrahimiJournal of Molecular Graphics & Modelling|September 14, 2017
An efficient size-dependent shear deformable shell model and molecular dynamics simulation for axial instability analysis of silicon nanoshellsS Sahmani, M M Aghdam, M BahramiJournal of Molecular Graphics & Modelling|February 25, 2016
Novel binding patterns between ganoderic acids and neuraminidase: Insights from docking, molecular dynamics and MM/PBSA studiesZhiwei Yang, Fei Wu, Xiaohui Yuan, et al.Journal of Molecular Graphics & Modelling|November 27, 2015
Cytisine basicity, solvation, logP, and logD theoretical determination as tool for bioavailability predictionTomasz Pieńko, Monika Grudzień, Przemysław Paweł Taciak, et al.Journal of Molecular Graphics & Modelling|November 26, 2015
Atomistic simulation of hydrophobin HFBII conformation in aqueous and fluorous media and at the water/vacuum interfaceGiuseppina Raffaini, Roberto Milani, Fabio Ganazzoli, et al.Journal of Molecular Graphics & Modelling|November 27, 2014
Theoretical study of the mechanism of protein arginine deiminase 4 (PAD4) inhibition by F-amidineDongmei Li, Cui Liu, Jianping LinJournal of Molecular Graphics & Modelling|November 27, 2014
Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: a density functional theory studyMehdi D Esrafili, Roghaye NurazarJournal of Molecular Graphics & Modelling|November 27, 2014
Ab initio modeling approach towards establishing the structure and docking orientation of the Porphyromonas gingivalis FimAMarni E Cueno, Keiji Nagano, Kenichi Imai, et al.Pageof 408