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Journal of Molecular Graphics & Modelling|May 20, 2026
Mechanistic elucidation of strictosidine synthase-catalyzed Pictet-Spengler reaction for rare piperazine-indole scaffold formationYuanyuan Chen, Shiqing Zhang, Wanqing Lu, et al.Journal of Molecular Graphics & Modelling|May 22, 2026
DNA origami nanotweezer as a programmable nanoligand holder: A hybrid ANM-oxDNA simulation studyFaezeh Damroudi, Reza SoheilifardJournal of Molecular Graphics & Modelling|May 28, 2026
Applying artificial intelligence and machine learning framework for de novo design of pyrazole-based VEGFR-2 inhibitorsDeepali M Wanode, Md Ataul Islam, Kumud P Bhendarkar, et al.Journal of Molecular Graphics & Modelling|May 25, 2026
Predicting PROTAC degradation activity and selectivity of effective E3 ligase through harnessing a combination of AtomPair fingerprints and multiple machine learning algorithmsSanjeevi Pandiyan, Mengya Zhou, Yue Chen, et al.Journal of Molecular Graphics & Modelling|May 29, 2026
Hydroxylation effects on the DFT-modeled adsorption of benzene and cyclohexane on hematiteCarolina E Zubieta, Luis G Aquino-Linarez, Ana Rossi-Fernández, et al.Journal of Molecular Graphics & Modelling|April 22, 2022
Water molecule-mediated selective inhibition of bacterial zinc metalloproteinases by non-hydroxamate compounds: Ab initio molecular simulationsRyosuke Saito, Kyohei Imai, Daichi Takimoto, et al.Journal of Molecular Graphics & Modelling|June 5, 2004
Application of the linear interaction energy method (LIE) to estimate the binding free energy values of Escherichia coli wild-type and mutant arginine repressor C-terminal domain (ArgRc)-l-arginine and ArgRc-l-citrulline protein-ligand complexesA M Asi, N A Rahman, A F MericanJournal 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 MeherPageof 407