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Journal of Chemical Information and Modeling|January 11, 2025
PACKMOL-GUI: An All-In-One VMD Interface for Efficient Molecular PackingJian Huang, Chenchen Wu, Xiner Yang, et al.Journal of Chemical Information and Modeling|January 8, 2025
Peptide-Aware Chemical Language Model Successfully Predicts Membrane Diffusion of Cyclic PeptidesAaron L Feller, Claus O WilkeJournal of Chemical Information and Modeling|January 10, 2025
mTOR Variants Activation Discovers PI3K-like Cryptic Pocket, Expanding Allosteric, Mutant-Selective Inhibitor DesignsYonglan Liu, Wengang Zhang, Hyunbum Jang, et al.Journal of Chemical Information and Modeling|January 9, 2025
Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model ArchitectureBowen Deng, Thijs StuyverJournal of Chemical Information and Modeling|January 9, 2025
Quotient Complex (QC)-Based Machine Learning for 2D Hybrid Perovskite DesignChuan-Shen Hu, Rishikanta Mayengbam, Kelin Xia, et al.Journal of Chemical Information and Modeling|January 9, 2025
CovCysPredictor: Predicting Selective Covalently Modifiable Cysteines Using Protein Structure and Interpretable Machine LearningBryn Marie Reimer, Ernest Awoonor-Williams, Andrei A Golosov, et al.Journal of Chemical Information and Modeling|January 9, 2025
Identifying Protein-Nucleotide Binding Residues via Grouped Multi-task Learning and Pre-trained Protein Language ModelsJiashun Wu, Yan Liu, Ying Zhang, et al.Journal of Chemical Information and Modeling|January 9, 2025
Activation and Reactivity of the Deubiquitinylase OTU Cezanne-2 from MD Simulations and QM/MM CalculationsMetehan Ilter, Andrés M Escorcia, Eric Schulze-Niemand, et al.Journal of Chemical Information and Modeling|January 9, 2025
Adaptive Lambda Scheduling: A Method for Computational Efficiency in Free Energy Perturbation SimulationsScott D Midgley, Sofia Bariami, Matthew Habgood, et al.Journal of Chemical Information and Modeling|January 8, 2025
Enhanced Sampling Simulations of RNA-Peptide Binding Using Deep Learning Collective VariablesNisha Kumari, Sonam, Tarak KarmakarPageof 909