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Journal of Molecular Graphics & Modelling|November 21, 2025
Targeting HDAC3 dynamics: Allosteric role of Phe200 in inhibitor binding and breast cancer therapyErick Bahena-Culhuac, Rodolfo Daniel Ávila-Avilés, Martiniano BelloJournal of Molecular Graphics & Modelling|November 12, 2025
In-silico identification of a Doxorubicin alternative with reduced cardiotoxicity informed by LLM-assisted modelingDebojyoti Das, Debdutta ChakrabortyJournal of Molecular Graphics & Modelling|November 25, 2025
Molecular dynamics insights into dimerization-dependent catalysis and thermal adaptation of mesophilic ketosteroid isomerase from Pseudomonas putidaYi-Zhe Wang, Tzu-En Lin, Yu-Shan Tsai, et al.Journal of Molecular Graphics & Modelling|November 19, 2025
CNT as a robust delivery vehicle for anti-breast cancer drugs: A combined DFT and in-silico studySumanta Pal, Narendra Nath Ghosh, Soumen Kumar Pati, et al.Journal of Molecular Graphics & Modelling|November 18, 2025
Oxo-triaryl methyl (oxTAM) as targeted drug delivery vehicle for fludarabine and cytarabine anticancer drugs: A first-principles insightMisbah Asif, Tariq Mahmood, Mazhar Amjad Gilani, et al.Journal of Molecular Graphics & Modelling|November 11, 2025
Enhancing predictive modeling with XGBoost-engineered probabilities and deep neural networks: A hybrid approach for building reliable kinase inhibition QSAR modelsMohamed Oussama Mousser, Brahim Matougui, Fouad Chafaa, et al.Journal of Molecular Graphics & Modelling|November 21, 2025
Density functional modelling of lead-free Sn-based AmSnX3 (Am=Rb, Cs; X=Cl, Br, I) perovskites as sustainable materials for optoelectronics and solar cell applicationsZia Ur Rehman, Ayesha Saddiqa, A F Abd El-Rehim, et al.Journal of Molecular Graphics & Modelling|November 20, 2025
Vanalyzer: an open-source tool for automated statistical analysis and continuous updating of vanadate-binding sites in the Protein Data BankAlexander Trachtenberg, Barak AkabayovJournal of Molecular Graphics & Modelling|January 14, 2026
RLBindDeep: A ResNet-LSTM based novel framework for protein-ligand binding affinity predictionEkarsi Lodh, Shalini Majumder, Tapan Chowdhury, et al.Journal of Molecular Graphics & Modelling|January 12, 2026
Selectivity analysis of CDK2 inhibitors via molecular dynamics of CDK1 and CDK2Dmitrii O Shkil, Anastasia S Fokina, Dariy T Asainov, et al.Pageof 408