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Title: Free Energy-Based Computational Methods for the Study of Protein-Peptide Binding Equilibria
This chapter discusses the theory and application of physics-based free energy methods to estimate protein-peptide binding free energies. It presents a statistical mechanics formulation of molecular binding, which is then specialized in three methodologies: (i) alchemical absolute binding free energy estimation with implicit solvation, (ii) alchemical relative binding free energy estimation with explicit solvation, and (iii) potential of mean force binding free energy estimation. Case studies of protein-peptide binding application taken from the recent literature are discussed for each method.  more » « less
Award ID(s):
1750511
PAR ID:
10275774
Author(s) / Creator(s):
Editor(s):
Simonson, Thomas
Date Published:
Journal Name:
Methods in molecular biology
Volume:
Computational Peptide Science
ISSN:
1064-3745
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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