PMID- 26626671
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151203
LR  - 20151202
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 2
IP  - 3
DP  - 2006 May
TI  - Multiscale Coarse-Graining of Mixed Phospholipid/Cholesterol Bilayers.
PG  - 637-48
LID - 10.1021/ct050300c [doi]
AB  - Coarse-grained (CG) models for mixed dimyristoylphosphatidylcholine 
      (DMPC)/cholesterol lipid bilayers are constructed using the recently developed 
      multiscale coarse-graining (MS-CG) method. The MS-CG method permits a systematic 
      fit of the bonded and nonbonded interactions and system pressure to trajectory 
      and force data derived from an underlying reference all-atom molecular dynamics 
      (MD) simulation. The CG sites for lipid and cholesterol molecules are associated 
      with the centers-of-mass of atomic groups because of the simplicity in the 
      evaluation of the forces acting on them from the atomistic MD data. Corresponding 
      models with four-site and seven-site representations of the cholesterol molecule 
      were also developed. The latter CG models differed by the bonding scheme of CG 
      sites to represent intramolecular interactions. A one-site MS-CG model based on 
      the TIP3P potential was used for water, with the interaction site placed at the 
      molecular geometrical center, and the analytical fit of the model is presented. 
      The MS-CG models were then used to conduct simulations in the constant NPT 
      ensemble which reproduce accurately the structural properties as seen in the full 
      all-atom MD simulation.
FAU - Izvekov, Sergei
AU  - Izvekov S
AD  - Department of Chemistry and Center for Biophysical Modeling and Simulation, 
      University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 
      84112-0850.
FAU - Voth, Gregory A
AU  - Voth GA
AD  - Department of Chemistry and Center for Biophysical Modeling and Simulation, 
      University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 
      84112-0850.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2006/05/01 00:00
MHDA- 2006/05/01 00:01
CRDT- 2015/12/03 06:00
PHST- 2015/12/03 06:00 [entrez]
PHST- 2006/05/01 00:00 [pubmed]
PHST- 2006/05/01 00:01 [medline]
AID - 10.1021/ct050300c [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2006 May;2(3):637-48. doi: 10.1021/ct050300c.