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Journal of Chemical Information and Modeling|April 14, 2020
Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation MethodTárcius N Ramos, Sylvio Canuto, Benoît ChampagneJournal of Chemical Information and Modeling|June 17, 2020
Identification of Bioisosteric Substituents by a Deep Neural NetworkPeter ErtlJournal of Chemical Information and Modeling|May 20, 2021
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy CalculationsErcheng Wang, Weitao Fu, Dejun Jiang, et al.Journal of Chemical Information and Modeling|May 12, 2021
DeepBSP-a Machine Learning Method for Accurate Prediction of Protein-Ligand Docking StructuresJingxiao Bao, Xiao He, John Z H ZhangJournal of Chemical Information and Modeling|May 17, 2021
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based ApproachMaria Galvez-Llompart, Riccardo Ocello, Laura Rullo, et al.Journal of Chemical Information and Modeling|August 2, 2021
Question Answering System for ChemistryXiaochi Zhou, Daniel Nurkowski, Sebastian Mosbach, et al.Journal of Chemical Information and Modeling|April 30, 2021
Rational Design of Novel Glycomimetic Peptides for E-Selectin TargetingVerónica A Jiménez, Karen R Navarrete, Mario Duque-Noreña, et al.Journal of Chemical Information and Modeling|May 3, 2021
Analysis of Binding Modes of Antigen-Antibody Complexes by Molecular Mechanics CalculationLiang Qu, Xinyue Qiao, Fei Qi, et al.Journal of Chemical Information and Modeling|May 3, 2021
Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main ProteaseTerra Sztain, Rommie Amaro, J Andrew McCammonJournal of Chemical Information and Modeling|May 3, 2021
D3DistalMutation: a Database to Explore the Effect of Distal Mutations on Enzyme ActivityXiaoyu Wang, Xinben Zhang, Cheng Peng, et al.Pageof 909