PMID- 19280011
OWN - NLM
STAT- MEDLINE
DCOM- 20090514
LR  - 20090312
IS  - 1463-9076 (Print)
IS  - 1463-9076 (Linking)
VI  - 11
IP  - 12
DP  - 2009 Mar 28
TI  - Effective force coarse-graining.
PG  - 2002-15
LID - 10.1039/b819182d [doi]
AB  - An effective force coarse-graining (EF-CG) method is presented in this paper that 
      complements the more general multiscale coarse-graining (MS-CG) methodology. The 
      EF-CG method determines effective pairwise forces between coarse-grained sites by 
      averaging over the atomistic forces between the corresponding atomic groups in 
      configurations sampled from equilibrium all-atom molecular dynamics simulations. 
      The EF-CG method extracts the transferable part of the MS-CG force field at the 
      cost of reduced accuracy in reproducing certain structural properties. Therefore, 
      the EF-CG method provides an alternative to the MS-CG approach for determining CG 
      force fields that give improved transferability but reduced structural accuracy. 
      The EF-CG method is especially suitable for coarse-graining large molecules with 
      high symmetry, such as bulky organic molecules, and for studying complex 
      phenomena across a range of thermodynamic conditions. The connection between the 
      EF-CG and MS-CG approaches as well as the limitations of the EF-CG method are 
      also discussed. Numerical results for neopentane, methanol and ionic liquid 
      systems illustrate the utility of the method.
FAU - Wang, Yanting
AU  - Wang Y
AD  - Center for Biophysical Modeling and Simulation and Department of Chemistry, 
      University of Utah, 315 S. 1400 E., Rm. 2020, Salt Lake City, Utah 84112-0850, 
      USA.
FAU - Noid, W G
AU  - Noid WG
FAU - Liu, Pu
AU  - Liu P
FAU - Voth, Gregory A
AU  - Voth GA
LA  - eng
GR  - 5F32FM076839-02/PHS 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 - 20090212
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
SB  - IM
MH  - *Computer Simulation
MH  - *Models, Chemical
MH  - *Thermodynamics
EDAT- 2009/03/13 09:00
MHDA- 2009/05/15 09:00
CRDT- 2009/03/13 09:00
PHST- 2009/03/13 09:00 [entrez]
PHST- 2009/03/13 09:00 [pubmed]
PHST- 2009/05/15 09:00 [medline]
AID - 10.1039/b819182d [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2009 Mar 28;11(12):2002-15. doi: 10.1039/b819182d. Epub 2009 
      Feb 12.