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Journal of Molecular Graphics & Modelling|July 31, 2026
First-principles study of physical properties of sodium-based metal hydrides NaXH6 (X= P, As, Sb) for hydrogen storage applications: A DFT studySyed Noman Shah, G Murtaza, Noura Dawas Alkhaldi, et al.Journal of Molecular Graphics & Modelling|August 5, 2026
Leap Architecture Matrices: A graph-theoretic framework for unveiling second-neighbor organization in regulatory amino acid networksNalini Devi K, Srinivasa GJournal of Molecular Graphics & Modelling|August 5, 2026
DSMV-DDI: A dual-level pharmacological semantic and stereochemical visual representation learning framework for drug-drug interaction predictionFangni Chen, Tingting Jiang, Shuai Yang, et al.Journal of Molecular Graphics & Modelling|August 3, 2026
Engineering hyperpolarizable coinage metal-functionalized P-flowers for next-generation photonic devicesSabir Ali Siddique, Kashaf Afzal, Muhammad Arshad, et al.Journal of Molecular Graphics & Modelling|July 17, 2026
Machine learning and docking-based insights into descriptor, activity, and chirality cliffs of SYK inhibitorsVijay H Masand, Mithilesh M Rathore, Sami A Al-Hussain, et al.Journal of Molecular Graphics & Modelling|August 28, 2026
Targeting the c-Myb-CBP/p300 KIX protein-protein interaction with quinone-methide triterpenes: In silico mechanistic insights and MST biochemical validationEmadeldin M Kamel, Hassan A Rudayni, Ahmed A Allam, et al.Journal of Molecular Graphics & Modelling|September 19, 2026
First-principles study of ferromagnetism and thermoelectric aspects of Sr(Pr/Nd)2S4 spinel chalcogenides as promising aspirants for spintronic and energy applicationsAyman S Alofi, Basma A El-Badry, Aiman Ayaz, et al.Journal of Molecular Graphics & Modelling|September 17, 2026
AlTiOsMn quaternary Heusler alloy: A half-metallic ferromagnet with promising spin-caloritronic propertiesA Samih, A Et-Taleb, Z Fadil, et al.Journal of Molecular Graphics & Modelling|September 11, 2026
BLOSSOM-Kcr: A structure-informed deep learning framework for lysine crotonylation site predictionTaigang Liu, Ranran Zheng, Chunhua WangJournal of Molecular Graphics & Modelling|September 13, 2026
Accelerating HDAC8 inhibitor discovery through deep learning, cheminformatics, docking, and molecular dynamics simulationsMohsen Sargolzaei, Hossein NikoofardPageof 408