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Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field.
Thiel AC, Speranza MJ, Jadhav S, Stevens LL, Unruh DK, Ren P, Ponder JW, Shen J, Schnieders MJ. Thiel AC, et al. Among authors: shen j. J Chem Theory Comput. 2024 Apr 9;20(7):2921-2933. doi: 10.1021/acs.jctc.3c01180. Epub 2024 Mar 20. J Chem Theory Comput. 2024. PMID: 38507252 Free PMC article.
Why is the Omicron main protease of SARS-CoV-2 less stable than its wild-type counterpart? A crystallographic, biophysical, and theoretical study of the free enzyme and its complex with inhibitor 13b-K.
Ibrahim M, Sun X, de Oliveira VM, Liu R, Clayton J, Kilani HE, Shen J, Hilgenfeld R. Ibrahim M, et al. Among authors: shen j. bioRxiv [Preprint]. 2024 Mar 5:2024.03.04.583178. doi: 10.1101/2024.03.04.583178. bioRxiv. 2024. PMID: 38496596 Free PMC article. Preprint.
82 results