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Journal of Molecular Graphics & Modelling|February 27, 2025
Exploring the structural and functional dynamics of trimeric and tetrameric states of influenza encoded PB1-F2 viroporin through molecular dynamics simulationsSehrish Jamal, Syed Tarique Moin, Shozeb HaiderJournal of Molecular Graphics & Modelling|October 28, 2024
Unraveling the adsorption dynamics of asphaltene molecules on silica surfacesFengfeng GaoJournal of Molecular Graphics & Modelling|November 1, 2024
Molecular engineering on tyrian puprle natural dye as TiO2 based fined tuned photovoltaic dye material: DFT molecular analysisCihat Güleryüz, Duha M Hasan, Masar A Awad, et al.Journal of Molecular Graphics & Modelling|October 30, 2024
Designing of new functionalized imidazolium based ionic liquids attached to the antracene derivatives and investigation on the influence of intramolecular hydrogen bondings in anions on their intermolecular hydrogen bondings and some of the other properties: A DFT M06-2X-GD3 studyFarzad Alijani Chakoli, Khatereh Ghauri, Farhad ShiriniJournal of Molecular Graphics & Modelling|November 16, 2025
Mechanistic exploration of IGF2BP3-mediated m6A dynamics in diabetic retinopathy for therapeutic interventions through in silico approachesHemavathy Nagarajan, Nishath Fathima Majid, Sharada Ramasubramanyan, et al.Journal of Molecular Graphics & Modelling|November 3, 2025
Computational strategies for exploring amino acids and peptides as inhibitors of Advanced Glycation EndproductsNorma Flores-Holguín, Juan Frau, Daniel Glossman-MitnikJournal of Molecular Graphics & Modelling|October 7, 2025
In silico insights on the binding site and function of cannabinoids and cannabinoid acids on human 5-HT1A receptorBeow Keat Yap, Scott Palmer, Thomas PiccarielloJournal of Molecular Graphics & Modelling|October 10, 2025
Interpretable support vector classifier for reliable prediction of antibacterial activity of modified peptides against Escherichia coliRemmer L Salas, Portia Mahal G Sabido, Ricky B NellasJournal of Molecular Graphics & Modelling|October 5, 2025
Structure-based identification of small molecule inhibitors targeting trigger factor and peptidyl prolyl cis/trans isomerase B (PpiB) of Bacillus anthracis Sterne: Towards new therapeutic interventions against anthraxRoopshali Rakshit, Aayush Bahl, Gargi Gautam, et al.Journal of Molecular Graphics & Modelling|September 27, 2025
QSPR modeling to predict the Partition Coefficient (logP) of psychoanaleptic drugs using ARKA descriptorsMeriem Ouaissa, Maamar Laidi, Othmane Benkortbi, et al.Pageof 400