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Journal of Molecular Graphics & Modelling|April 11, 2009
Quantitative structure-retention relationship modelling of esters on stationary phases of different polarityErica Silva Souza, Carlos Alberto Kuhnen, Berenice da Silva Junkes, et al.Journal of Molecular Graphics & Modelling|July 13, 2026
In silico investigations of inhibition capabilities of selective estrogen receptor modulators against estrogen receptor - α (ER-α) in breast cancerChandraniv Dey, Praval Pratap Singh, Khushi Chinyoti, et al.Journal of Molecular Graphics & Modelling|July 8, 2026
Toward safer bisphenols remediation: Range-Corrected DFT study of zero-valent metal-mediated bisphenols reductionOlaide O Wahab, Lukman O Olasunkanmi, Krishna K Govender, et al.Journal of Molecular Graphics & Modelling|May 5, 2026
Structure-based E-pharmacophore guided in silico repurposing of clinically approved drugs targeting methionyl-tRNA synthetase against leishmaniasisGauri Karande, Jatin Malik, Rafael Balaña Fouce, et al.Journal of Molecular Graphics & Modelling|May 3, 2026
Integrative network pharmacology and molecular simulations reveal the Anti-DKD potential of Pedalium murex phytocompounds via TNF-α and NF-κB inhibitionSoumik Das, Devi Rajeswari VJournal of Molecular Graphics & Modelling|April 21, 2026
Screening and classification of anti-angiogenic VEGFR2 inhibitors with supervised machine learning, deep learning and molecular docking and molecular dynamics simulationLeila Karami, Sara Heidari, Arman DinarvandJournal of Molecular Graphics & Modelling|April 5, 2026
Molecular dynamics simulations to investigate Mycobacterium tuberculosis DNA-gyrase-fluoroquinolone complexesIglika Lessigiarska, Petko Alov, Antonia Diukendjieva-Todorova, et al.Journal of Molecular Graphics & Modelling|April 8, 2026
DrugAgent: A multi-agent digital biosensor framework for interpretable virtual drug screeningQian Yang, Xiao-Ting Ma, Teng-Fei Wang, et al.Journal of Molecular Graphics & Modelling|April 16, 2026
Harnessing stylicin to suppress Vibrio harveyi virulence through multi-scale molecular interventions: Transcriptomic and molecular dynamics perspectivesPalanichamy Esakkiraj, Ranganathan Sampathkumar, Radhakrishnan Naveenkumar, et al.Journal of Molecular Graphics & Modelling|March 19, 2026
Decoding structural and dynamic determinants of Tropifexor-FXR binding: A comprehensive computational analysisSuman Sinha, Ram KumarPageof 408