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Journal of Molecular Graphics & Modelling|November 13, 2021
Characterizing the potentially neuronal acetylcholinesterase reactivity toward chiral pyraclofos: Enantioselective insights from spectroscopy, in silico docking, molecular dynamics simulation and per-residue energy decomposition studiesWei Peng, Tao Wang, Xiang-Rong Liang, et al.Journal of Molecular Graphics & Modelling|November 26, 2021
Binding interaction of a potential statin with β-lactoglobulin: An in silico approachIndrani Baruah, Gargi BorgohainJournal of Molecular Graphics & Modelling|February 18, 2019
Quantifying correlations between mutational sites in the catalytic subunit of γ-secretaseCecilia Chávez-García, Rodrigo Aguayo-Ortiz, Laura DominguezJournal of Molecular Graphics & Modelling|February 18, 2019
Molecular structure and spectral characteristics of hyperoside and analysis of its molecular imprinting adsorption properties based on density functional theoryJun Liu, Zhentao Zhang, Luwei Yang, et al.Journal of Molecular Graphics & Modelling|November 12, 2018
Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR modelsTarek Kanan, Duaa Kanan, Ismail Erol, et al.Journal of Molecular Graphics & Modelling|March 15, 2019
A DFT study on NO reduction to N2O using Al- and P-doped hexagonal boron nitride nanosheetsMehdi D Esrafili, Soheila Asadollahi, Safa HeydariJournal of Molecular Graphics & Modelling|March 15, 2019
Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulationsMorteza Vatanparast, Zahra ShariatiniaJournal of Molecular Graphics & Modelling|March 17, 2019
Polyurethanases: Three-dimensional structures and molecular dynamics simulations of enzymes that degrade polyurethaneVanessa Petry do Canto, Claudia Elizabeth Thompson, Paulo Augusto NetzJournal of Molecular Graphics & Modelling|March 27, 2019
New factor Xa inhibitors based on 1,2,3,4-tetrahydroquinoline developed by molecular modellingIvan Ilin, Elena Lipets, Alexey Sulimov, et al.Journal of Molecular Graphics & Modelling|February 25, 2019
Study of alpha-amylase and gold nanoparticles interaction at two different temperatures through molecular dynamicsS Hooman Vahidi, Mohammad Reza Bozorgmehr, Ali Morsali, et al.Pageof 408