@article {584,
	title = {Multiscale Coarse-graining and Structural Correlations: Connections to Liquid State Theory},
	journal = {J Phys Chem B},
	volume = {111},
	number = {16},
	year = {2007},
	note = {Noid, W G Chu, Jhih-Wei Ayton, Gary S Voth, Gregory A 1 S10 RR17214-01/RR/NCRR NIH HHS/United States 5F32GM076839-02/GM/NIGMS NIH HHS/United States F32 GM076839-02/GM/NIGMS NIH HHS/United States Research Support, N.I.H., Extramural Research Support, U.S. Gov{\textquoteright}t, Non-P.H.S. United States The journal of physical chemistry. B J Phys Chem B. 2007 Apr 26;111(16):4116-27. Epub 2007 Mar 30.},
	pages = {4116-27},
	abstract = {<p>A statistical mechanical framework elucidates the significance of structural correlations between coarse-grained (CG) sites in the multiscale coarse-graining (MS-CG) method (Izvekov, S.; Voth, G. A. J. Phys. Chem. B 2005, 109, 2469; J. Chem. Phys. 2005, 123, 134105). If no approximations are made, then the MS-CG method yields a many-body multidimensional potential of mean force describing the interactions between CG sites. However, numerical applications of the MS-CG method typically employ a set of pair potentials to describe nonbonded interactions. The analogy between coarse-graining and the inverse problem of liquid-state theory clarifies the general significance of three-particle correlations for the development of such CG pair potentials. It is demonstrated that the MS-CG methodology incorporates critical three-body correlation effects and that, for isotropic homogeneous systems evolving under a central pair potential, the MS-CG equations are a discretized representation of the well-known Yvon-Born-Green equation. Numerical calculations validate the theory and illustrate the role of these structural correlations in the MS-CG method.</p>},
	keywords = {*Models, Theoretical},
	doi = {10.1021/jp068549t},
	author = {Noid, W. G. and Chu, J. W. and Ayton, G. S. and G. A. Voth}
}
