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Free energy simulations: the meaning of the individual contributions from a component analysis.

Proteins - 1 Sept 1994

Boresch S, Archontis G, Karplus M

Abstract excerpt

A theoretical analysis is made of the decomposition into contributions from individual interactions of the free energy calculated by thermodynamic integration. It is demonstrated that such a decomposition, often referred to as "component analysis," is meaningful, even though it is a function of the integration path. Moreover, it is shown that the path dependence can be used to determine the relation of the...

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PMID: 7824520
DOI: 10.1002/prot.340200105

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

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