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Journal of Molecular Modeling|July 3, 2020
An adaptive design approach for defects distribution modeling in materials from first-principle calculationsMaicon Pierre Lourenço, Alexandre Dos Santos Anastácio, Andreia L Rosa, et al.Journal of Molecular Modeling|July 25, 2020
Investigation on mechanical behaviors of Cu-Ni binary alloy nanopillars: a molecular dynamics studyMohd Mahfuzur Rahman, Md Shafiqul Islam, Nafiza AnjumJournal of Molecular Modeling|August 18, 2020
Material identification for improving the strength of silica/SBR interface using MD simulationsEdwin Joseph, N Swaminathan, K KannanJournal of Molecular Modeling|April 24, 2021
Molecular simulations of the adsorption and separation of hydrogen sulfide, carbon dioxide, methane, and nitrogen and their binary mixtures (H2S/CH4), (CO2/CH4) on NUM-3a metal-organic frameworksAzita Amouzad Khalili, Saeid YeganegiJournal of Molecular Modeling|April 14, 2021
Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticleDaniel M Shadrack, Lucy W Kiruri, Hulda Swai, et al.Journal of Molecular Modeling|April 9, 2021
Molecular modeling and molecular dynamics simulation studies on thyroid hormone receptor from Rattus norvegicus: role of conserved water moleculesSoumita Mukherjee, Subrata Dasgupta, Utpal Adhikari, et al.Journal of Molecular Modeling|April 6, 2021
Shape transition and coalescence of Au islands on Ag (110) by molecular dynamics simulationF Eddiai, M Dardouri, A Hassani, et al.Journal of Molecular Modeling|April 17, 2015
Interaction of OH- with xylan and its hydrated complexes: structures and molecular dynamics study using elongation methodLin Jin, Kai Liu, Yuriko AokiJournal of Molecular Modeling|March 29, 2023
Rare deleterious mutations in Bruton's tyrosine kinase as biomarkers for ibrutinib-based therapy: an in silico insightJaishree Meena, Yasha HasijaJournal of Molecular Modeling|April 17, 2021
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19Debarati Paul, Debadrita Basu, Shubhra Ghosh DastidarPageof 694