Robust Prediction of Relative Binding Energies for Protein-Protein Complex Mutations Using Free Energy Perturbation Calculations

Sampson, J. M., Cannon, D. A., Duan, J., Epstein, J. C. K., Sergeeva, A. P., Katsamba, P. S., Mannepalli, S. M., Bahna, F. A., Adihou, H., Guéret, S. M., Gopalakrishnan, R., Geschwindner, S., Rees, D. G., Sigurdardottir, A., Wilkinson, T., Dodd, R. B., De Maria, L., Mobarec, J. C., Shapiro, L., … Wang, L. (2024). Robust Prediction of Relative Binding Energies for Protein–Protein Complex Mutations Using Free Energy Perturbation Calculations. Journal of Molecular Biology, 436(16), 168640. https://doi.org/10.1016/j.jmb.2024.168640
Authors:
Jared M Sampson
Daniel A Cannon
Jianxin Duan
Jordan C K Epstein
Alina P Sergeeva
Phinikoula S Katsamba
Seetha M Mannepalli
Fabiana A Bahna
Hélène Adihou
Stéphanie M Guéret
Ranganath Gopalakrishnan
Stefan Geschwindner
D Gareth Rees
Anna Sigurdardottir
Trevor Wilkinson
Roger B Dodd
Leonardo De Maria
Juan Carlos Mobarec
Lawrence Shapiro
Barry Honig
Andrew Buchanan
Richard A Friesner
Lingle Wang
Affiliated Authors:
Alina P Sergeeva
Phinikoula S Katsamba
Seetha M Mannepalli
Fabiana A Bahna
Lawrence Shapiro
Barry Honig
Subjects:
Proteins (MeSH)
Author Keywords:
free energy methods
binding affinity prediction
in silico mutational screening
protein binding interface optimization
protein-protein interactions
Publication Type:
Article
Unique ID:
10.1016/j.jmb.2024.168640
PMID:
Publication Date:
Data Source:
PubMed

Record Created: