A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding

Liao, J., Sergeeva, A. P., Harder, E. D., Wang, L., Sampson, J. M., Honig, B., & Friesner, R. A. (2024). A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein–Ligand Binding. Journal of Chemical Theory and Computation, 20(19), 8609–8623. https://doi.org/10.1021/acs.jctc.4c00954
Authors:
Junzhuo Liao
Alina P Sergeeva
Edward D Harder
Lingle Wang
Jared M Sampson
Barry Honig
Richard A Friesner
Affiliated Authors:
Alina P Sergeeva
Barry Honig
Publication Type:
Article
Unique ID:
10.1021/acs.jctc.4c00954
PMID:
Publication Date:
Data Source:
PubMed

Record Created: