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The flexibility of ACE2 in the context of SARS-CoV-2 infection.
Biophys J. 2021 Mar 16;120(6):1072-1084. doi: 10.1016/j.bpj.2020.10.036. Epub 2020 Nov 13.
Biophys J. 2021.
PMID: 33189680
Free PMC article.
Free Energy Landscapes from SARS-CoV-2 Spike Glycoprotein Simulations Suggest that RBD Opening Can Be Modulated via Interactions in an Allosteric Pocket.
Fallon L, Belfon KAA, Raguette L, Wang Y, Stepanenko D, Cuomo A, Guerra J, Budhan S, Varghese S, Corbo CP, Rizzo RC, Simmerling C.
Fallon L, et al. Among authors: raguette l.
J Am Chem Soc. 2021 Aug 4;143(30):11349-11360. doi: 10.1021/jacs.1c00556. Epub 2021 Jul 16.
J Am Chem Soc. 2021.
PMID: 34270232
Free PMC article.
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The flexibility of ACE2 in the context of SARS-CoV-2 infection.
Barros EP, Casalino L, Gaieb Z, Dommer AC, Wang Y, Fallon L, Raguette L, Belfon K, Simmerling C, Amaro RE.
Barros EP, et al. Among authors: raguette l.
bioRxiv [Preprint]. 2020 Sep 16:2020.09.16.300459. doi: 10.1101/2020.09.16.300459.
bioRxiv. 2020.
PMID: 32995769
Free PMC article.
Updated.
Preprint.
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ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution.
Tian C, Kasavajhala K, Belfon KAA, Raguette L, Huang H, Migues AN, Bickel J, Wang Y, Pincay J, Wu Q, Simmerling C.
Tian C, et al. Among authors: raguette l.
J Chem Theory Comput. 2020 Jan 14;16(1):528-552. doi: 10.1021/acs.jctc.9b00591. Epub 2019 Dec 3.
J Chem Theory Comput. 2020.
PMID: 31714766
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