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Unorthodox uses of Bennett's acceptance ratio method

✍ Scribed by Gerhard König; Stefan Bruckner; Stefan Boresch

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
107 KB
Volume
30
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We illustrate the application of Bennett's acceptance ratio method (BAR) to problems in which standard methods to compute free energy differences (thermodynamic integration, exponential formula) are not practical. Our starting point is the observation that BAR can often compute the free energy difference between two states without the need for intermediate states usually employed (and necessary) in alchemical free energy simulations. This is demonstrated first for the free energy difference between ethane and methanol in aqueous solution. We then show how BAR can be used to compute directly rather unusual free energy differences, such as the free energy difference resulting from changing the treatment of electrostatic interactions, from switching the force field, or from using an implicit solvent model. Calculations of this kind should prove useful for force field development and the validation of implicit solvent methods. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009

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