Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.21713/fullpdf
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1. Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins
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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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