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Journal of Molecular Graphics & Modelling|September 27, 2022
Energetics and electronics of polar Diels-Alder reactions at the atomic level: QTAIM and IQA analyses of complete IRC pathsLucas Freitas Feitosa, Renan Borsoi Campos, Wagner Eduardo RichterJournal of Molecular Graphics & Modelling|August 30, 2023
Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactionsEkaterina S Akhmetshina, Sergey L KhursanJournal 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.Pageof 401