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Journal of Molecular Graphics & Modelling|January 4, 2020
A molecular interaction field describing nonconventional intermolecular interactions and its application to protein-ligand interaction predictionDaichi Hayakawa, Nahoko Sawada, Yurie Watanabe, et al.Journal of Molecular Graphics & Modelling|September 17, 2020
In silico identification of novel PrfA inhibitors to fight listeriosis: A virtual screening and molecular dynamics studiesBilal Nizami, Wen Tan, Xabier Arias-MorenoJournal of Molecular Graphics & Modelling|September 15, 2020
Design of novel conjugated microporous polymers for efficient adsorptive desulfurization of small aromatic sulfur moleculesWen-Jie Fan, Na Liu, Wei-Qiang Zhu, et al.Journal of Molecular Graphics & Modelling|September 15, 2020
The effect of anion on aggregation of amino acid ionic liquid: Atomistic simulationHanieh Nadimi, Mohammad Reza Housaindokht, Fatemeh MoosaviJournal of Molecular Graphics & Modelling|August 29, 2020
Novel green phosphorene sheets to detect tear gas molecules - A DFT insightR Bhuvaneswari, V Nagarajan, R ChandiramouliJournal of Molecular Graphics & Modelling|August 31, 2020
Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2Kanchanok Kodchakorn, Yong Poovorawan, Kamol Suwannakarn, et al.Journal of Molecular Graphics & Modelling|October 2, 2020
Electron scattering processes in steroid molecules via NEGF-DFT: The opening of conduction channels by central oxygenDenner F S Ferreira, Werbeston D Oliveira, Ezequiel Belo, et al.Journal of Molecular Graphics & Modelling|October 18, 2020
DFT and QTAIM studies on the reduction of carbon monoxide by superalkalisAmbrish Kumar SrivastavaJournal of Molecular Graphics & Modelling|November 1, 2020
Structural and dynamical effects of targeted mutations on μO-Conotoxin MfVIA: Molecular simulation studiesLina Zhao, Lisa M Barber, Andrew HungJournal of Molecular Graphics & Modelling|December 8, 2020
Vienna soil organic matter modeler 2 (VSOMM2)Yerko Escalona, Drazen Petrov, Chris OostenbrinkPageof 408