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Journal of Molecular Graphics & Modelling|August 27, 2023
Strained thiacyclophanes: Reducing properties and gauge of transannular interactionsElambalassery G Jayasree, Chinthu SukumarJournal of Molecular Graphics & Modelling|April 7, 2023
DNA sequencing via molecular dynamics simulation with functionalized graphene nanoporeMohammad M Mohammadi, Omid Bavi, Yousef JamaliJournal of Molecular Graphics & Modelling|May 20, 2026
Understanding the synergistic role of Ni/Pt doping and γ-Al2O3 support in tuning CO2 adsorption and activation on Cu13 nanoclustersQamar Abuhassan, Husni Farah, O S Waleed, et al.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 MericanPageof 407