PMID- 19267467
OWN - NLM
STAT- MEDLINE
DCOM- 20090601
LR  - 20231105
IS  - 1520-6106 (Print)
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 113
IP  - 13
DP  - 2009 Apr 2
TI  - Solvent-free lipid bilayer model using multiscale coarse-graining.
PG  - 4443-55
LID - 10.1021/jp810440c [doi]
AB  - The multiscale coarse-graining (MS-CG) approach developed in our previous work is 
      extended here to model solvent-free lipid bilayers. The water (solvent) molecules 
      are completely integrated out of the coarse-grained (CG) effective force field. 
      The MS-CG potential, a sum of pairwise central terms, accurately approximates the 
      many-body potential of mean force in the coarse-grained coordinates. It thus 
      incorporates both energetic and entropic contributions. To improve the stability 
      and elastic properties of the MS-CG simulated bilayer, an additional constraint 
      was adopted: the partial virial associated with CG bilayer sites was matched to 
      its corresponding atomistic value for each configuration of the system. The 
      resulting solvent-free MS-CG model reproduces a liquid-state lipid bilayer with 
      accurate structural and elastic properties. Finally, the solvent-free MS-CG model 
      is used to simulate a very large, flat bilayer and two liposome geometries, 
      demonstrating its greatly enhanced computational efficiency.
FAU - Izvekov, Sergei
AU  - Izvekov S
AD  - Department of Chemistry and Center for Biophysical Modeling and Simulation, 
      University of Utah, Salt Lake City, 84112-0850, USA.
FAU - Voth, Gregory A
AU  - Voth GA
LA  - eng
GR  - R01 GM063796/GM/NIGMS NIH HHS/United States
GR  - R01 GM063796-08/GM/NIGMS NIH HHS/United States
GR  - R01-GM063796/GM/NIGMS NIH HHS/United States
PT  - Journal Article
PT  - Research Support, N.I.H., Extramural
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
RN  - 0 (Lipid Bilayers)
RN  - 0 (Liposomes)
RN  - 0 (Solvents)
SB  - IM
MH  - Computer Simulation
MH  - Elasticity
MH  - Gas Chromatography-Mass Spectrometry
MH  - Lipid Bilayers/*chemistry
MH  - Liposomes/chemistry
MH  - *Models, Molecular
MH  - Molecular Conformation
MH  - Solvents/chemistry
PMC - PMC2666921
MID - NIHMS101065
EDAT- 2009/03/10 09:00
MHDA- 2009/06/02 09:00
PMCR- 2010/04/02
CRDT- 2009/03/10 09:00
PHST- 2009/03/10 09:00 [entrez]
PHST- 2009/03/10 09:00 [pubmed]
PHST- 2009/06/02 09:00 [medline]
PHST- 2010/04/02 00:00 [pmc-release]
AID - 10.1021/jp810440c [doi]
PST - ppublish
SO  - J Phys Chem B. 2009 Apr 2;113(13):4443-55. doi: 10.1021/jp810440c.