Free Energy Perturbation Calculations of Mutation Effects on SARS-CoV-2 RBD::ACE2 Binding Affinity

Sergeeva, A. P., Katsamba, P. S., Liao, J., Sampson, J. M., Bahna, F., Mannepalli, S., Morano, N. C., Shapiro, L., Friesner, R. A., & Honig, B. (2023). Free Energy Perturbation Calculations of Mutation Effects on SARS-CoV-2 RBD::ACE2 Binding Affinity. Journal of Molecular Biology, 435(15), 168187. https://doi.org/10.1016/j.jmb.2023.168187
Authors:
Alina P. Sergeeva
Phinikoula S. Katsamba
Junzhuo Liao
Jared M. Sampson
Fabiana Bahna
Seetha Mannepalli
Nicholas C. Morano
Lawrence Shapiro
Richard A. Friesner
Barry Honig
Affiliated Authors:
Alina P. Sergeeva
Phinikoula S. Katsamba
Fabiana Bahna
Seetha Mannepalli
Nicholas C. Morano
Lawrence Shapiro
Barry Honig
Columbia Affiliation:
Subjects:
Angiotensin-Converting Enzyme 2 (MeSH)
SARS-CoV-2 (MeSH)
Spike Glycoprotein, Coronavirus (MeSH)
Coronavirus Disease 2019 Research (OpenAlex Topic)
Therapeutic Antibodies: Development, Engineering, and Applications (OpenAlex Topic)
Nanowire Nanosensors for Biomedical and Energy Applications (OpenAlex Topic)
Author Keywords:
ddg prediction
fep
protein–protein interactions
receptor binding domain and angiotensin converting enzyme 2
spr
elink
Publication Type:
Article
Unique ID:
10.1016/j.jmb.2023.168187
PMID:
37355034
DOI:
10.1016/j.jmb.2023.168187
Journal:
Journal of Molecular Biology
Publication Date:
Data Source:
OpenAlex
Source Link:
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