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Journal of Molecular Modeling|March 24, 2025
Interactions of flavonoid and coumarin derivative compounds with transforming growth factor-beta receptor 1 (TGF-βR1): integrating virtual screening, molecular dynamics, maximum common substructure, and ADMET approaches in the treatment of idiopathic pulmonary fibrosisErman Salih Istifli, Paulo A NetzJournal of Molecular Modeling|September 13, 2013
DFT and docking studies of rhodostreptomycins A and B and their interactions with solvated/nonsolvated Mg²⁺ and Ca²⁺ ionsChristiaan Jardínez, Ines Nicolás-Vázquez, Julian Cruz-Borbolla, et al.Journal of Molecular Modeling|September 13, 2013
Conformational analysis and intramolecular hydrogen bonding of cis-3-aminoindan-1-ol: a quantum chemical studyDjaffar Kheffache, Hind Guemmour, Azzedine Dekhira, et al.Journal of Molecular Modeling|September 18, 2013
Molecular interactions between fenoterol stereoisomers and derivatives and the β₂-adrenergic receptor binding site studied by docking and molecular dynamics simulationsAnita Plazinska, Michal Kolinski, Irving W Wainer, et al.Journal of Molecular Modeling|September 18, 2013
Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagramRanjita Das, Jean-Louis Vigneresse, Pratim Kumar ChattarajJournal of Molecular Modeling|July 21, 2014
Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical studyChandrabose Selvaraj, Jeyachandran Sivakamavalli, Baskaralingam Vaseeharan, et al.Journal of Molecular Modeling|July 21, 2014
Structure, aromaticity, stability, and energetic performance of the analogues and derivatives of s-heptazineJunqing Yang, Xuedong Gong, Guixiang WangJournal of Molecular Modeling|July 26, 2014
Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalinJulien Pilmé, Eleonora Luppi, Jacqueline Bergès, et al.Journal of Molecular Modeling|July 30, 2014
A DFT study on the adsorption of benzodiazepines to vermiculite surfacesA J Palace Carvalho, A V Dordio, J P Prates RamalhoJournal of Molecular Modeling|August 2, 2014
Europium doped zinc sulfide: a correlation between experimental and theoretical calculationsMateus M Ferrer, Yuri V B de Santana, Cristiane W Raubach, et al.Pageof 695