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Journal of Computational Chemistry|February 3, 2025
Large-Scale FMO-MP2 Calculations of the Spike Protein Droplet ModelHideo Doi, Tatsuya Nakano, Kota Sakakura, et al.Journal of Computational Chemistry|February 4, 2025
Rational Design for Antioxidant Diphenylamine Derivatives Using Quantitative Structure-Activity Relationships and Quantum Mechanics CalculationsAyokanmi Joseph Aremu, Phiphob Naweephattana, Ismail Dwi Putra, et al.Journal of Computational Chemistry|January 31, 2025
Projector-Based Quantum Embedding Study of Iron ComplexesJonathan M Waldrop, Ajay Panyala, Daniel Mejia-Rodriguez, et al.Journal of Computational Chemistry|January 27, 2025
Atomistic Insights Into Interaction of Doxorubicin With DNA: From Duplex to NucleosomeAndrea Nedělníková, Petr Stadlbauer, Michal Otyepka, et al.Journal of Computational Chemistry|January 11, 2025
goChem: A Composable Library for Multi-Scale Computational Chemistry Data AnalysisMoisés Domínguez, Verónica A Jiménez, Gökcen Savasci, et al.Journal of Computational Chemistry|January 11, 2025
Exploring Mechanism and Kinetics of 1,4-Dioxane Oxidative Degradation by OH Radical: A Computational Quantum Chemistry InvestigationGustavo Gomes de Sousa, João B L Martins, José Roberto Dos Santos PolitiJournal of Computational Chemistry|January 11, 2025
COX-2 Inhibitor Prediction With KNIME: A Codeless Automated Machine Learning-Based Virtual Screening WorkflowPowsali Ghosh, Ashok Kumar, Sushil Kumar SinghJournal of Computational Chemistry|January 5, 2025
Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic MoleculesThomas Hehre, Philip E Klunzinger, Bernard Deppmeier, et al.Journal of Computational Chemistry|January 4, 2025
Appraisal of the Fragments-In-Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular CrystalsBharti Dehariya, Mini Bharati Ahirwar, Ayush Shivhare, et al.Journal of Computational Chemistry|December 26, 2024
VDAC Solvation Free Energy Calculation by a Nonuniform Size Modified Poisson-Boltzmann Ion Channel ModelLiam Jemison, Matthew Stahl, Ranjan K Dash, et al.Pageof 598