PMID- 19138138
OWN - NLM
STAT- MEDLINE
DCOM- 20090317
LR  - 20240511
IS  - 1520-6106 (Print)
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 113
IP  - 5
DP  - 2009 Feb 5
TI  - Systematic coarse-graining of a multicomponent lipid bilayer.
PG  - 1501-10
LID - 10.1021/jp809604k [doi]
AB  - A solvent-free coarse-grained model for a 1:1 mixed dioleoylphosphatidylcholine 
      (DOPC) and a dioleoylphospatidylethanolamine (DOPE) bilayer is developed using 
      the multiscale coarse-graining (MS-CG) approach. B-spline basis functions are 
      implemented instead of the original cubic spline basis functions in the MS-CG 
      method. The new B-spline basis functions are able to dramatically reduce memory 
      requirements and increase computational efficiency of the MS-CG calculation. 
      Various structural properties from the CG simulations are compared with their 
      corresponding all-atom counterpart in order to validate the CG model. The 
      resulting CG structural properties agree well with atomistic results, which shows 
      that the MS-CG force field can reasonably approximate the many-body potential of 
      mean force in the coarse-grained coordinates. Fast lipid lateral diffusion in the 
      CG simulations, as a result of smoother free energy landscape, makes the study of 
      phase behavior of the binary mixture possible. Small clusters of distinct lipid 
      composition are identified by analyzing the DOPC/DOPE lipid lateral distribution, 
      indicating a nonuniform distribution for the mixed bilayer. The results of lipid 
      phase behavior are compared to experimental results, and connections between the 
      experimental and simulation conclusions are discussed.
FAU - Lu, Lanyuan
AU  - Lu L
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
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 (1,2-dioleoyl-glycero-3-phosphatidyl ethanolamine)
RN  - 0 (Lipid Bilayers)
RN  - 0 (Phosphatidylcholines)
RN  - 0 (Phosphatidylethanolamines)
RN  - EDS2L3ODLV (1,2-oleoylphosphatidylcholine)
SB  - IM
MH  - Computer Simulation
MH  - Lipid Bilayers/*chemistry
MH  - Models, Molecular
MH  - Phosphatidylcholines/chemistry
MH  - Phosphatidylethanolamines/chemistry
MH  - Probability
PMC - PMC2633031
MID - NIHMS87846
EDAT- 2009/01/14 09:00
MHDA- 2009/03/18 09:00
PMCR- 2010/02/05
CRDT- 2009/01/14 09:00
PHST- 2009/01/14 09:00 [entrez]
PHST- 2009/01/14 09:00 [pubmed]
PHST- 2009/03/18 09:00 [medline]
PHST- 2010/02/05 00:00 [pmc-release]
AID - 10.1021/jp809604k [pii]
AID - 10.1021/jp809604k [doi]
PST - ppublish
SO  - J Phys Chem B. 2009 Feb 5;113(5):1501-10. doi: 10.1021/jp809604k.