Efficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble Enumeration
Here we present a novel, end-point method using the dead-end-elimination and A* algorithms to efficiently and accurately calculate the change in free energy, enthalpy, and configurational entropy of binding for ligand–receptor association reactions. We apply the new approach to the binding of a seri...
Main Authors: | , , , , , , , , |
---|---|
Other Authors: | |
Format: | Article |
Language: | en_US |
Published: |
American Chemical Society (ACS)
2015
|
Online Access: | http://hdl.handle.net/1721.1/96700 https://orcid.org/0000-0002-3320-3969 |