Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange-Reference-Cited by-同舟云学术

Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange

Published:2011-08-26 Issue:9 Volume:7 Page:3001-3011
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Khavrutskii Ilja V.¹,Wallqvist Anders¹

Affiliation:

1. Biotechnology HPC Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, Fort Detrick, Maryland 21702, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct2003786

Reference79 articles.

1. Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site

2. Advances in all atom sampling methods for modeling protein–ligand binding affinities

3. Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method

4. Alchemical free energy methods for drug discovery: progress and challenges

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