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Journal of Molecular Graphics & Modelling|June 8, 2001
Tailoring the curvature, bowl rigidity and stability of heterobuckybowls: theoretical design of synthetic strategies towards heterosumanenesU D Priyakumar, G N SastryJournal of Molecular Graphics & Modelling|June 6, 2026
Discovery of novel anaplastic lymphoma kinase inhibitors with enhanced binding interactions for non-small cell lung cancer via in silico approaches and retrospective experimental data supportYu Zhang, Peng Jiao, Yeming Wang, et al.Journal of Molecular Graphics & Modelling|June 5, 2026
End-to-end multimodal attention fusion for drug-target interaction prediction with cold-scaffold validation on the Davis kinase benchmarkOluwaseun E Agboola, Samuel S Agboola, Anuoluwapo B Shaleye, et al.Journal of Molecular Graphics & Modelling|April 12, 2026
First-principles insights into the structural, optoelectronic, and thermoelectric properties of lead-free halide double perovskites Rb2AlAgX6 (X = Cl, Br, I) for energy applicationsMuhammad Farzik Ijaz, Muhammad Jawad, Se-Hun Kim, et al.Journal of Molecular Graphics & Modelling|May 1, 2026
Capturing induced-fit effects: A geometry-aware and interpretable framework for robust drug-target affinity predictionZongrui Sui, Daying Lu, Zhenkun Zhu, et al.Journal of Molecular Graphics & Modelling|May 11, 2026
A computational study on the adsorption and sensing of gabapentin by pristine and doped B12N12 nanocagesSeyda AydogduJournal of Molecular Graphics & Modelling|May 3, 2026
Unambiguous Polaron and bipolaron localization in the novel conducting polymer poly(durentetraoxidithiophene) (PDTODT) through electronic structure calculationsClaudia Torres, Bernardo A Frontana-Uribe, Joaquín Barroso-FloresJournal of Molecular Graphics & Modelling|April 23, 2026
A conserved fold in a sea of sequence divergence: A theoretical and evolutionary model of the acid sphingomyelinase domainSairy Yarely Andrade-Guillen, José A Martínez-Álvarez, Jennifer Isabel López-Pérez, et al.Journal of Molecular Graphics & Modelling|April 21, 2026
Extended carbon nanocones derived from non-graphene two-dimensional allotropes: A combined DFT and molecular dynamics studyDavid L Azevedo, Samir S Coutinho, Willian O Santos, et al.Journal of Molecular Graphics & Modelling|April 16, 2026
Micro-structural analysis of aqueous uranyl ions (UO22+) during the course of forward and back extraction in A biphasic system using all atom atomistic simulationsArya Das, Sk Musharaf AliPageof 407