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Journal of Molecular Graphics & Modelling|September 26, 2026
Unraveling the allosteric inhibition mechanism of TLR2 by CU-CPT22: A combined DFT and enhanced sampling MD studyPeng Jiao, Chengliang Ni, Haonian Jin, et al.Journal of Molecular Graphics & Modelling|September 25, 2026
DFT, TDDFT, UV-Vis and electrochemical investigation of chalcone sulfonate esters: Structure-property relationships and substituent effectsEhsan Ullah Mughal, Aneela Shaheen Cheema, Nafeesa Naeem, et al.Journal of Molecular Graphics & Modelling|October 5, 2026
Interpretable machine learning reveals geometry-dominated design rules for atmospheric CO2 capture in metal-organic frameworksDhrubajyoti Nath, Poran Borboruah, Asheesh Kumar, et al.Journal of Molecular Graphics & Modelling|October 9, 2026
Unveiling the adsorption mechanism of diphenyl (2,4,6-trimethylbenzoyl) phosphine oxide (TPO) on pristine graphene via density functional theoryAhmed El Hammoumi, Yousra Boubnane, Youssef Bou-Ouzoukni, et al.Journal of Molecular Graphics & Modelling|October 12, 2026
A comprehensive insight of physical attributes of novel perovskite X2CdOsO6 (X = Cs, Na, K, Rb) oxides for photovoltaic applicationsFaiza Firdous, Quratul Ain, Amani Salah, et al.Journal of Molecular Graphics & Modelling|October 16, 2026
Analytical First Principles Investigation of rare earth spinel chalcogenides BaGd2X4 (X = S, Se) to explore the varying DFT potentials impacts on mechanical, optoelectronic, thermoelectric and thermodynamic response of the materialsSaba Mubashar, Muhammad Ammar Yasir, Aymen Bourezgui, et al.Journal of Molecular Graphics & Modelling|October 15, 2026
Cross-method dynamic mapping of non-orthosteric pocket families in wild-type and G1202R-mutant ALK kinase domainsPedro Ruiz-Campos, Richard Junior Zapata Dongo, Judith Quiñones-Inga, et al.Journal of Molecular Graphics & Modelling|October 19, 2026
PRAXIS-MD: a long-term brain-enhanced agent framework for end-to-end molecular dynamics researchZhenyu Ma, Chunyi Yang, Jingyi Zhu, et al.Journal of Molecular Graphics & Modelling|October 24, 2026
π-spacer modulation of benzil based Schiff base chemosensors for copper ions recognition: DFT/TDDFT exploration of binding, charge transfer and optical responseSusheel, Nitesh Kumar, Sumit Sahil Malhotra, et al.Journal of Molecular Graphics & Modelling|October 25, 2026
Integrated structure-based discovery of indole-enriched putative MDM2-binding hits targeting the p53-MDM2 interfaceGülşah Aydın, Serdar Durdağı, Mine YurtseverPageof 408