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Journal of Chemical Information and Modeling|September 29, 2025
MolDecor: Leveraging Transformers to Decorate Bioactive Molecules for Property OptimizationDibyajyoti Das, Sarveswara Rao Vangala, Arijit RoyJournal of Chemical Information and Modeling|September 29, 2025
Constant-pH Simulation of the Human β2 Adrenergic Receptor InactivationFederico Ballabio, Riccardo CapelliJournal of Chemical Information and Modeling|September 26, 2025
CSMILES: A Compact, Human-Readable SMILES Extension for ConformationsJames W Furness, Kevin B Moore, Art BochevarovJournal of Chemical Information and Modeling|September 25, 2025
Minimum Energy Pathway for Lesion Recognition and DNA Binding by RAD4/XPCAadarsh Raghunathan, Marimuthu KrishnanJournal of Chemical Information and Modeling|September 25, 2025
Robust Prediction of Protein-Ligand Binding Potency with Multi-modal Customized Gate ControlBofei Xu, Wenting Tang, Danial Muhammad, et al.Journal of Chemical Information and Modeling|October 1, 2025
In Silico Fold-Switching Protein Design Driven by Cα-Based Statistical PotentialBondeepa Saikia, Anupaul BaruahJournal of Chemical Information and Modeling|September 29, 2025
Graph-Based Machine Learning Framework for Predicting Hydrogen Storage Capacity in Metal-Organic FrameworksAzzam Alfarraj, Monther Rashed Alfuraidan, Abdul Malik P Peedikakkal, et al.Journal of Chemical Information and Modeling|October 1, 2025
Modulation of Aβ1-42 Aggregation by a SARS-CoV-2 Protein FragmentMalinda B Premathilaka, Ulrich H E HansmannJournal of Chemical Information and Modeling|October 1, 2025
Modeling Enzyme Temperature Stability from Sequence Segment PerspectiveZiqi Zhang, Shiheng Chen, Runze Yang, et al.Journal of Chemical Information and Modeling|October 3, 2025
PTM-Psi on the Cloud: A Cloud-Compatible Workflow for Scalable, High-Throughput Simulation of Post-Translational Modifications in Protein ComplexesSuman Samantray, Margot Lockwood, Amity Andersen, et al.Pageof 909