Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method-Reference-Cited by-同舟云学术

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

Published:2010-12-31 Issue:7 Volume:32 Page:1303-1319
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Bruckner Stefan,Boresch Stefan

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.21713/fullpdf

Reference69 articles.

1. Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins

2. Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

3. Calculation of absolute protein-ligand binding free energy from computer simulations

4. Predicting Absolute Ligand Binding Free Energies to a Simple Model Site

5. Free energy simulations reveal a double mutant avian H5N1 virus hemagglutinin with altered receptor binding specificity

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