PMID- 17394308
OWN - NLM
STAT- MEDLINE
DCOM- 20070604
LR  - 20240518
IS  - 1520-6106 (Print)
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 111
IP  - 16
DP  - 2007 Apr 26
TI  - Multiscale coarse-graining and structural correlations: connections to 
      liquid-state theory.
PG  - 4116-27
AB  - 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.
FAU - Noid, W G
AU  - Noid WG
AD  - Center for Biophysical Modeling and Simulation, University of Utah, 315 South 
      1400 East, Room 2020, Salt Lake City, Utah 84112-0850, USA.
FAU - Chu, Jhih-Wei
AU  - Chu JW
FAU - Ayton, Gary S
AU  - Ayton GS
FAU - Voth, Gregory A
AU  - Voth GA
LA  - eng
GR  - F32 GM076839/GM/NIGMS NIH HHS/United States
GR  - F32 GM076839-02/GM/NIGMS NIH HHS/United States
GR  - 1 S10 RR17214-01/RR/NCRR NIH HHS/United States
GR  - 5F32GM076839-02/GM/NIGMS NIH HHS/United States
PT  - Journal Article
PT  - Research Support, N.I.H., Extramural
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20070330
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
SB  - IM
MH  - *Models, Theoretical
PMC - PMC2642678
MID - NIHMS61935
EDAT- 2007/03/31 09:00
MHDA- 2007/06/05 09:00
PMCR- 2009/02/13
CRDT- 2007/03/31 09:00
PHST- 2007/03/31 09:00 [pubmed]
PHST- 2007/06/05 09:00 [medline]
PHST- 2007/03/31 09:00 [entrez]
PHST- 2009/02/13 00:00 [pmc-release]
AID - 10.1021/jp068549t [doi]
PST - ppublish
SO  - J Phys Chem B. 2007 Apr 26;111(16):4116-27. doi: 10.1021/jp068549t. Epub 2007 Mar 
      30.