Free Energy Simulations of Receptor-Binding Domain Opening of the SARS-CoV-2 Spike Indicate a Barrierless Transition with Slow Conformational Motions

Ovchinnikov, Victor; Karplus, Martin

doi:10.1021/acs.jpcb.3c05236

Free Energy Simulations of Receptor-Binding Domain Opening of the SARS-CoV-2 Spike Indicate a Barrierless Transition with Slow Conformational Motions

Journal Article · 27 September 2023 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/acs.jpcb.3c05236· OSTI ID:2422961

^[1]; Karplus, Martin ^[2]

Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States; Laboratoire de Chimie Biophysique, ISIS, Université de Strasbourg, 67000 Strasbourg, France

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 2422961

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 40 Vol. 127; ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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