PMID- 17059230
OWN - NLM
STAT- MEDLINE
DCOM- 20070810
LR  - 20061024
IS  - 0021-9606 (Print)
IS  - 0021-9606 (Linking)
VI  - 125
IP  - 15
DP  - 2006 Oct 21
TI  - Modeling real dynamics in the coarse-grained representation of condensed phase 
      systems.
PG  - 151101
AB  - This work presents a systematic multiscale methodology to provide a more faithful 
      representation of real dynamics in coarse-grained molecular simulation models. 
      The theoretical formalism is based on the recently developed multiscale 
      coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B. 109, 
      2469 (2005); J. Chem. Phys. 123, 134105 (2005)] and relies on the generalized 
      Langevin equation approach and its simpler Langevin equation limit. The friction 
      coefficients are determined in multiscale fashion from the underlying all-atom 
      molecular dynamics simulations using force-velocity and velocity-velocity 
      correlation functions for the coarse-grained sites. The diffusion properties in 
      the resulting CG Brownian dynamics simulations are shown to be quite accurate. 
      The time dependence of the velocity autocorrelation function is also 
      well-reproduced relative to the all-atom model if sufficient resolution of the CG 
      sites is implemented.
FAU - Izvekov, Sergei
AU  - Izvekov S
AD  - Center for Biophysical Modeling and Simulation and Department of Chemistry, 
      University of Utah, Salt Lake City, Utah 84112-0850, USA.
FAU - Voth, Gregory A
AU  - Voth GA
LA  - eng
PT  - Journal Article
PT  - Research Support, U.S. Gov't, Non-P.H.S.
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
MH  - *Computer Simulation
MH  - Diffusion
MH  - *Models, Chemical
MH  - *Phase Transition
MH  - Quantum Theory
EDAT- 2006/10/25 09:00
MHDA- 2007/08/11 09:00
CRDT- 2006/10/25 09:00
PHST- 2006/10/25 09:00 [pubmed]
PHST- 2007/08/11 09:00 [medline]
PHST- 2006/10/25 09:00 [entrez]
AID - 10.1063/1.2360580 [doi]
PST - ppublish
SO  - J Chem Phys. 2006 Oct 21;125(15):151101. doi: 10.1063/1.2360580.