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Journal of Molecular Graphics & Modelling|October 21, 2018
Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from airEzgi Gulcay, Ilknur ErucarJournal of Molecular Graphics & Modelling|March 5, 2019
Conformational perturbation of peptides in presence of polar organic solventsNeetu Singh Yadav, Devapriya ChoudhuryJournal of Molecular Graphics & Modelling|November 3, 2018
Oxidation of SO2 over C-doped boron nitride nanosheets: The role of C-doping, and solvent effectsMehdi D EsrafiliJournal of Molecular Graphics & Modelling|November 4, 2018
Diffusion of cisplatin molecules in silica nanopores: Molecular dynamics study of a targeted drug delivery systemMarjan A Nejad, Herbert M UrbassekJournal of Molecular Graphics & Modelling|March 9, 2019
The electronic, half-metallic, and magnetic properties of Ca1-xCrxS ternary alloys: Insights from the first-principle calculationsMohammed M Obeid, Hamad Rahman Jappor, Shaker J Edrees, et al.Journal of Molecular Graphics & Modelling|March 9, 2019
Structural significance of residues 158-160 in the H3N2 hemagglutnin globular head: A computational study with implications in viral evolution and infectionMarni E Cueno, Hayato Shiotsu, Karin Nakano, et al.Journal of Molecular Graphics & Modelling|December 15, 2021
QSAR and deep learning model for virtual screening of potential inhibitors against Inosine 5' Monophosphate dehydrogenase (IMPDH) of Cryptosporidium parvumMisgana Mengistu Asmare, Nitin Nitin, Soon-Il Yun, et al.Journal of Molecular Graphics & Modelling|December 16, 2021
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model developmentP Castleman, G Szwabowski, D Bowman, et al.Journal of Molecular Graphics & Modelling|December 23, 2021
Sc-functionalized porphyrin-like porous fullerene for CO2 storage and separation: A first-principles evaluationMehdi D Esrafili, Parisasadat MousavianJournal of Molecular Graphics & Modelling|November 4, 2021
Efficient water desalination through mono and bilayer carbon nitride nanosheet membranes: Insights from molecular dynamics simulationNegin Karimzadeh, Jafar Azamat, Hamid Erfan-NiyaPageof 408