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Journal of Molecular Graphics & Modelling|May 13, 2026
Solvent-driven backbone chain distribution in bulk of P3HT film: Effect on the microstructure via molecular dynamics simulationsRanylson Marcello L Savedra, Jorge O R Figueroa, Marlene Notélio B L de Morais, et al.Journal of Molecular Graphics & Modelling|May 23, 2026
Unveiling the auxiliary acceptor role of azo spacers in triphenylamine-based sensitizers: A computational insight into spectral broadening and charge transfer mechanismsDamián Delgado-Montiel, Norma Flores-Holguín, Jesús Baldenebro-López, et al.Journal of Molecular Graphics & Modelling|May 23, 2026
Supramolecular host-guest interactions of TRYVIO and VAFSEO with a benzotriazole nanocapsule: A density functional theory studyTayyaba Farzand, Mubeen Naz, Sidra Latif, et al.Journal of Molecular Graphics & Modelling|May 15, 2026
Mechanistic and topological insights into the Curtius rearrangement of N,N-dimethylcarbamoyl azide: A quantum chemical studyMarzie Rastaghi, Behzad Chahkandi, Ehsan ZahediJournal of Molecular Graphics & Modelling|May 4, 2026
Cheminformatics analysis, machine learning-based QSAR model building and virtual screening: identification of dual ROCK1 and TGFBR1 inhibitors for the treatment of cancer metastasisBikashita Kalita, Mohane Selvaraj CoumarJournal of Molecular Graphics & Modelling|May 6, 2026
Regulation of charge transfer and photophysical properties of porphyrin-based hole transport materials by functional group substitution: DFT and TD-DFT investigationsXueling Zhang, Ying Yu, Peng Song, et al.Journal of Molecular Graphics & Modelling|March 14, 2026
OliveNet 2.0: Chemical library of compounds from Olea europaea and utilisation for in silico modelling in the context of metabolic disorders targeting the MTHFR proteinEleni Pitsillou, Natalie P Bonvino, Julia J Liang, et al.Journal of Molecular Graphics & Modelling|March 10, 2026
Computational insights into the surface interaction and corrosion inhibition mechanism of Niraparib drug on Fe (110) surface in HCl media: DFT, Monte Carlo and Molecular Dynamic simulationsNarasimha Raghavendra, Leena V HublikarJournal of Molecular Graphics & Modelling|March 2, 2010
Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: structural modelling towards a rational entry to NLO materialsMuhammad Ramzan Saeed Ashraf Janjua, Wei Guan, Likai Yan, et al.Journal of Molecular Graphics & Modelling|April 4, 2026
Discovery of WRN helicase inhibitors by 3D-CNN docking and ML consensus from traditional Chinese medicine monomersShu-Chi Cho, Yi-Wen Wang, Chien-An Chu, et al.Pageof 408