Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model.

ABSTRACT: Understanding the physical forces underlying receptor-ligand binding requires robust methods for analyzing the binding thermodynamics. In end-point binding free energy methods the binding free energy is naturally decomposable into physically intuitive contributions such as the solvation free energy and configurational entropy that can provide insights. Here we present a new end-point method called EE-BQH (Effective Energy-Boltzmann-Quasiharmonic) which combines the Boltzmann-Quasiharmonic model for configurational entropy with different solvation free energy methods, such as the continuum solvent PBSA model and the integral equation-based 3D-RISM, to estimate the absolute binding free energy. We compare EE-BQH with other treatments of configurational entropy such as Quasiharmonic models in

SUBMITTER: Wickstrom L 

PROVIDER: S-EPMC9044818 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature