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Journal of Chemical Information and Modeling|September 22, 2023
HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal CatalystsAli Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, et al.Journal of Chemical Information and Modeling|September 27, 2023
Viscosity Prediction of High-Concentration Antibody Solutions with Atomistic SimulationsTobias M Prass, Patrick Garidel, Michaela Blech, et al.Journal of Chemical Information and Modeling|July 17, 2023
Reparameterization of Non-Bonded Parameters for Copper Ions in Plastocyanin: An Adaptive Force Matching StudyJokent T Gaza, Ricky B NellasJournal of Chemical Information and Modeling|July 18, 2023
PEARS: A Web Tool for Fitting Time-Resolved Photoluminescence Decays of Perovskite MaterialsEmmanuel V Péan, Matthew L DaviesJournal of Chemical Information and Modeling|July 5, 2023
BMaps: A Web Application for Fragment-Based Drug Design and Compound Binding EvaluationDaniel R Bryan, John L Kulp, Manoj K Mahapatra, et al.Journal of Chemical Information and Modeling|July 3, 2023
charmm2gmx: An Automated Method to Port the CHARMM Additive Force Field to GROMACSAndrás F Wacha, Justin A LemkulJournal of Chemical Information and Modeling|July 4, 2023
Preprocessing of Single Cell RNA Sequencing Data Using Correlated Clustering and ProjectionYuta Hozumi, Kiyoto Aramis Tanemura, Guo-Wei WeiJournal of Chemical Information and Modeling|June 29, 2023
Multiscale Topological Indices for the Quantitative Prediction of SARS CoV-2 Binding Affinity Change upon MutationsJialin Bi, JunJie Wee, Xiang Liu, et al.Journal of Chemical Information and Modeling|July 25, 2023
Understanding the Excited-State Relaxation Mechanisms of Xanthophyll Lutein by Multi-configurational Electronic Structure CalculationsBo-Wen Yin, Jie-Lei Wang, Pu-Jie Xue, et al.Journal of Chemical Information and Modeling|July 18, 2023
CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein-Ligand Binding ModesHugo Guterres, Wonpil ImPageof 909