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Frame Shifts Affect the Stability of Collagen Triple Helices.
Fiala T, Barros EP, Ebert MO, Ruijsenaars E, Riniker S, Wennemers H. Fiala T, et al. Among authors: barros ep. J Am Chem Soc. 2022 Oct 12;144(40):18642-18649. doi: 10.1021/jacs.2c08727. Epub 2022 Sep 30. J Am Chem Soc. 2022. PMID: 36179150
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.
Rieder SR, Ries B, Schaller K, Champion C, Barros EP, Hünenberger PH, Riniker S. Rieder SR, et al. Among authors: barros ep. J Chem Inf Model. 2022 Jun 27;62(12):3043-3056. doi: 10.1021/acs.jcim.2c00383. Epub 2022 Jun 8. J Chem Inf Model. 2022. PMID: 35675713 Free PMC article.
Recent developments in multiscale free energy simulations.
Barros EP, Ries B, Böselt L, Champion C, Riniker S. Barros EP, et al. Curr Opin Struct Biol. 2022 Feb;72:55-62. doi: 10.1016/j.sbi.2021.08.003. Epub 2021 Sep 14. Curr Opin Struct Biol. 2022. PMID: 34534706 Free article. Review.
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.
Casalino L, Dommer AC, Gaieb Z, Barros EP, Sztain T, Ahn SH, Trifan A, Brace A, Bogetti AT, Clyde A, Ma H, Lee H, Turilli M, Khalid S, Chong LT, Simmerling C, Hardy DJ, Maia JD, Phillips JC, Kurth T, Stern AC, Huang L, McCalpin JD, Tatineni M, Gibbs T, Stone JE, Jha S, Ramanathan A, Amaro RE. Casalino L, et al. Among authors: barros ep. Int J High Perform Comput Appl. 2021 Sep;35(5):432-451. doi: 10.1177/10943420211006452. Int J High Perform Comput Appl. 2021. PMID: 38603008 Free PMC article.
23 results