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Journal of Chemical Information and Modeling|June 6, 2022
MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational AutoencoderMyeonghun Lee, Kyoungmin MinJournal of Chemical Information and Modeling|May 31, 2022
Modified Hamiltonian in FEP Calculations for Reducing the Computational Cost of Electrostatic InteractionsHiraku Oshima, Yuji SugitaJournal of Chemical Information and Modeling|June 10, 2022
Chemical Information and Computational Modeling of Targeting Hybrid Nucleic Acid Structures of PIM1 Sequences by Synthetic Pyrrole-Imidazole Carboxamide DrugsSoma Roy, Santanu BhattacharyaJournal of Chemical Information and Modeling|June 15, 2022
Sequential Properties Representation Scheme for Recurrent Neural Network-Based Prediction of Therapeutic PeptidesErik Otović, Marko Njirjak, Daniela Kalafatovic, et al.Journal of Chemical Information and Modeling|June 16, 2022
Exploring Potential Energy Surfaces Using Reinforcement Machine LearningAlexis W Mills, Joshua J Goings, David Beck, et al.Journal of Chemical Information and Modeling|June 3, 2021
Lipid Oxidation: Role of Membrane Phase-Separated DomainsMaria C Oliveira, Maksudbek Yusupov, Annemie Bogaerts, et al.Journal of Chemical Information and Modeling|May 28, 2021
Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease MproShani Zev, Keren Raz, Renana Schwartz, et al.Journal of Chemical Information and Modeling|May 28, 2021
Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators through Extensive Molecular Dynamics SimulationsGuoqin Feng, Xiangying Zhang, Yan Li, et al.Journal of Chemical Information and Modeling|May 28, 2021
Predicting Infrared Spectra with Message Passing Neural NetworksCharles McGill, Michael Forsuelo, Yanfei Guan, et al.Journal of Chemical Information and Modeling|January 12, 2021
Interplay among Structural Stability, Plasticity, and Energetics Determined by Conformational Attuning of Flexible Loops in PD-1Lovika Mittal, Mitul Srivastava, Anita Kumari, et al.Pageof 909