Generalized Yvon-Born-Green theory for molecular systems

We employ a basis set representation for classical force fields to derive an original system of exact integral equations relating each mode in the force field to an associated set of structural correlation functions. This generalized Yvon-Born-Green theory provides a framework for interpreting compl...

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Bibliographic Details
Published in:	Physical review letters Vol. 103; no. 19; p. 198104
Main Authors:	Mullinax, J W, Noid, W G
Format:	Journal Article
Language:	English
Published:	United States 06-11-2009
Subjects:	Models, Molecular Peptides - chemistry Reproducibility of Results
Online Access:	Get full text
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Summary:	We employ a basis set representation for classical force fields to derive an original system of exact integral equations relating each mode in the force field to an associated set of structural correlation functions. This generalized Yvon-Born-Green theory provides a framework for interpreting complex many-body correlations and also for variationally determining optimal interaction potentials for proteins and other complex molecules directly from structural correlation functions.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0031-9007 1079-7114
DOI:	10.1103/PhysRevLett.103.198104