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Journal of Molecular Graphics & Modelling|August 10, 2000
An algorithm for predicting proton nuclear magnetic resonance deshielding over a carbon-carbon double bondN H Martin, N W Allen, J D Brown, et al.Journal of Molecular Graphics & Modelling|January 24, 2007
Structural and electron properties of the highest epoxygenated fullerene C(60)O(30), a DFT studyXiao-Yuan Ren, Zi-Yang LiuJournal of Molecular Graphics & Modelling|June 11, 2026
Elucidating structure-activity relationships of benzopyran derivatives as inhibitors of Chikungunya virus nsP2 and nsP4 via integrated docking, molecular dynamics, and DFT studiesJarmani Dansana, Swadhin Swaraj Acharya, Biswa Ranjan MeherJournal 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-FloresPageof 407