Thermodynamic Cycle Without Turning Off Self-Interactions: Formal Discussion and a Numerical Example

Overview

Journal J Chem Theory Comput

Publisher American Chemical Society

Specialties Biochemistry
Chemistry

Date 2012 Oct 3

PMID 23028265

Citations 2

Authors

Mauro L Mugnai

Ron Elber

Affiliations

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Abstract

The efficiency and accuracy of thermodynamic cycle calculations are considered. It is rigorously shown that the energy of the mutated part (MP) need not be scaled in a thermodynamic cycle computed with dual topology. Hence, there is no need to scale to zero any of the self-interactions (i.e. the interactions involving only particles of the same MP) regardless of whether the MP is bound or not to the main system. This observation carries a promise to lower computational resources and increase accuracy. A numerical test of a complete thermodynamic cycle illustrates cost and accuracy considerations.

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