PMID- 25100925
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20211021
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 9
IP  - 1
DP  - 2013 Jan 8
TI  - A Hybrid Approach for Highly Coarse-grained Lipid Bilayer Models.
PG  - 750-765
AB  - We present a systematic methodology to develop highly coarse-grained (CG) lipid 
      models for large scale bio-membrane simulations, in which we derive CG 
      interactions using a powerful combination of the multiscale coarse-graining 
      (MS-CG) method, and an analytical form of the CG potential to model interactions 
      at short range. The resulting hybrid coarse-graining (HCG) methodology is used to 
      develop a three-site solvent-free model for 
      1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC), 
      1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), and a 1:1 mixture of 
      1,2-dioleoyl-sn-glycero-3-phospho-L-serine (DOPS) and DOPC. In addition, we 
      developed a four-site model of DOPC, demonstrating the capability of the HCG 
      methodology in designing model lipid systems of a desired resolution. We carried 
      out microsecond-scale molecular dynamics (MD) simulations of large vesicles, 
      highlighting the ability of the model to study systems at mesoscopic length and 
      time scales. The models of DLPC, DOPC and DOPC-DOPS have elastic properties 
      consistent with experiment and structural properties such as the radial 
      distribution functions (RDF), bond and angle distributions, and the z-density 
      distributions that compare well with reference all-atom systems.
FAU - Srivastava, Anand
AU  - Srivastava A
AD  - Department of Chemistry, James Franck Institute, Institute for Biophysical 
      Dynamics and Computation Institute, University of Chicago, 5735 S. Ellis Ave., 
      Chicago, Illinois 60637, USA.
FAU - Voth, Gregory A
AU  - Voth GA
AD  - Department of Chemistry, James Franck Institute, Institute for Biophysical 
      Dynamics and Computation Institute, University of Chicago, 5735 S. Ellis Ave., 
      Chicago, Illinois 60637, USA.
LA  - eng
GR  - R01 GM063796/GM/NIGMS NIH HHS/United States
PT  - Journal Article
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
PMC - PMC4120858
MID - NIHMS421659
EDAT- 2013/01/08 00:00
MHDA- 2013/01/08 00:01
PMCR- 2014/08/04
CRDT- 2014/08/08 06:00
PHST- 2014/08/08 06:00 [entrez]
PHST- 2013/01/08 00:00 [pubmed]
PHST- 2013/01/08 00:01 [medline]
PHST- 2014/08/04 00:00 [pmc-release]
AID - 10.1021/ct300751h [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2013 Jan 8;9(1):750-765. doi: 10.1021/ct300751h.