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Journal of Molecular Graphics & Modelling|May 27, 2025
In silico discovery of multi-target small molecules and efficient siRNA design to overcome drug resistance in breast cancer via local therapySeyed Mohammad Javad Hashemi, Hossein Ghalehnoei, Ali Barzegar, et al.Journal of Molecular Graphics & Modelling|June 5, 2025
Comparing models and experimental structures of the GPR101 receptor: Artificial intelligence yields highly accurate modelsStefano Costanzi, Lea G Stahr, Giampaolo Trivellin, et al.Journal of Molecular Graphics & Modelling|June 5, 2025
A new insight of structures, bonding and electronic properties for 6-mercaptopurine adsorbed on M@Au12 (M=Au, Ag, Pd and Pt) Nanoclusters: a theoretical perspectiveHongjiang Ren, Panpan Wang, Gang Zhu, et al.Journal of Molecular Graphics & Modelling|May 25, 2025
A DFT study of pure and M-encapsulated (M=Na and K) B40 fullerenes as potential sensors for the flutamide drugZahra Bagherzadeh, Sharieh Hosseini, Mehdi Esrafili DizajiJournal of Molecular Graphics & Modelling|May 18, 2025
Investigation of the temperature effect on the properties of biological nanomembranes with different concentrations of cholesterol using molecular dynamics simulationArmin Jarahi Khameneh, Azadeh Kordzadeh, Abbas Rastgoo, et al.Journal of Molecular Graphics & Modelling|June 17, 2025
An effective statistical moment-based feature extraction technique to identify the phosphoglycerylation sites from protein sequencesMd Sohrawordi, Md Ali Hossain, Md Al Mehedi HasanJournal of Molecular Graphics & Modelling|May 12, 2025
Supervised machine learning and molecular docking modeling to identify potential Anti-Parkinson's agentsAdib Ghaleb, Adnane Aouidate, Mohammed Aarjane, et al.Journal of Molecular Graphics & Modelling|February 8, 2026
Effects of taurine on the ion solvation scenario and its counteraction against the urea-induced denaturation of proteinChinmay Parida, Pragin Chettiyankandy, Deepak Kumar Mahanta, et al.Journal of Molecular Graphics & Modelling|January 17, 2026
Exploring traditional Chinese medicine for antiviral drug discovery: A computational approach to combat human metapneumovirus (HMPV)Amit Dubey, Manish Kumar, Aisha Tufail, et al.Journal of Molecular Graphics & Modelling|January 20, 2026
Repurposing drugs for EGFR-targeted cancer therapy: An in silico and in vitro study with pharmacophore-based insightsPınar Siyah, Firat Baris BarlasPageof 408