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Journal of Computational Chemistry|December 31, 2025
Direct and Superexchange Couplings for Electron Transfer in Donor-Bridge-Acceptor SystemsHangjing Zheng, Xinyuan Feng, Wei Wu, et al.Journal of Computational Chemistry|April 8, 2025
Enhancing MM/P(G)BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy CalculationsLina Dong, Pengfei Li, Binju WangJournal of Computational Chemistry|May 14, 2025
PDBrestore: A Free Web Interface for Processing and Fixing Protein Chains From Raw PDB FilesPiero ProcacciJournal of Computational Chemistry|May 15, 2025
Modulation of the Product Upon the Reaction of CO2 With Dimethylamine Cluster: A Topological Analysis of the Reaction MechanismMohammad Esmaïl Alikhani, Bernard SilviJournal of Computational Chemistry|May 16, 2025
Non-Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy ScansSuliman Sharif, Anmol Kumar, Alexander D MacKerellJournal of Computational Chemistry|May 22, 2025
AI-Assisted Protein-Peptide Complex Prediction in a Practical SettingDarren Y Wang, Luxuan Wang, Andrew Mi, et al.Journal of Computational Chemistry|April 24, 2025
Beyond ST-246: Unveiling Potential Inhibitors Targeting VP37 Protein in Silico From Herb and Marine DatabasesRunhua Zhang, Xin Zhang, Shulin Zhao, et al.Journal of Computational Chemistry|April 19, 2025
IMPACT-4CCS: Integrated Modeling and Prediction Using Ab Initio and Trained Potentials for Collision Cross SectionsCarson Farmer, Hector MedinaJournal of Computational Chemistry|April 22, 2025
Assessment of Free Energies From Electrostatic Embedding Density Functional Tight Binding-Based/Molecular Mechanics in Periodic Boundary ConditionsSimone Bonfrate, Woojin Park, Dulce Trejo-Zamora, et al.Journal of Computational Chemistry|April 3, 2025
Computational Probing of Schleyer's Hyperconjugative Aromaticity in a Novel Designed Anion AcceptorLawen Mohammed Rasul, Morteza Rouhani, Zohreh MirjafaryPageof 598