skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field

Authors:
ORCiD logo [1]; ORCiD logo [2];  [2];  [3];  [1];  [4];  [1];  [2]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Biosciences and Biotechnology Division. Physical and Life Sciences Directorate
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Georgetown Univ., Washington, DC (United States). Biochemistry and Molecular Biology Dept.
  4. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Applications, Simulations, and Quality Division. Computation Directorate
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC). Advanced Scientific Computing Research (ASCR) (SC-21); LANL Laboratory Directed Research and Development (LDRD) Program; National Inst. of Health (NIH) (United States)
OSTI Identifier:
1512613
Alternate Identifier(s):
OSTI ID: 1526950
Report Number(s):
LLNL-JRNL-750994; LA-UR-18-23792
Journal ID: ISSN 1549-9618; 936287
Grant/Contract Number:  
AC52-07NA27344; AC52-06NA25396; AC05-00OR22725; HHSN261200800001E; 89233218CNA000001
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 14; Journal Issue: 11; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; Biological Science

Citation Formats

Carpenter, Timothy S., López, Cesar A., Neale, Chris, Montour, Cameron, Ingólfsson, Helgi I., Di Natale, Francesco, Lightstone, Felice C., and Gnanakaran, S. Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.8b00496.
Carpenter, Timothy S., López, Cesar A., Neale, Chris, Montour, Cameron, Ingólfsson, Helgi I., Di Natale, Francesco, Lightstone, Felice C., & Gnanakaran, S. Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field. United States. doi:https://doi.org/10.1021/acs.jctc.8b00496
Carpenter, Timothy S., López, Cesar A., Neale, Chris, Montour, Cameron, Ingólfsson, Helgi I., Di Natale, Francesco, Lightstone, Felice C., and Gnanakaran, S. Tue . "Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field". United States. doi:https://doi.org/10.1021/acs.jctc.8b00496. https://www.osti.gov/servlets/purl/1512613.
@article{osti_1512613,
title = {Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field},
author = {Carpenter, Timothy S. and López, Cesar A. and Neale, Chris and Montour, Cameron and Ingólfsson, Helgi I. and Di Natale, Francesco and Lightstone, Felice C. and Gnanakaran, S.},
abstractNote = {},
doi = {10.1021/acs.jctc.8b00496},
journal = {Journal of Chemical Theory and Computation},
number = 11,
volume = 14,
place = {United States},
year = {2018},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 11 works
Citation information provided by
Web of Science

Figures / Tables:

Figure. 1 Figure. 1: CG mapping and featured bonded distributions for DPPC and DOPC. CG bead mapping for DOPC (A) and DPPC (B) lipids. Bead colors represent the different chemical groups as in the original Martini parameters set and mapped on all-atom backbone shown as a stick diagram. Hydrogens in the atomisticmore » representations are not depicted for clarity. The unsaturation in the aliphatic tails is highlighted. Color code: blue beads: choline groups, orange beads: phosphates, pink beads: glycerols, gray beads: acyl chains, tan beads: double bond in DOPC. Representative intramolecular geometrical distributions are provided for DOPC (C) and DPPC (D) standard Martini along with all-atom distributions that were used for reparamterization. Also, shown are the resulting reparameterized distributions for Extensible and Optimal parameter sets. The full sets of distributions as well as the numbering reference are provided in Supportive Figs. S6 and S7. The CG bead types associated with these bond and angle distributions are schematically shown for DOPC (E) and DPPC (F).« less

Save / Share:

Works referencing / citing this record:

Dimerization energetics of the G‐protein coupled bile acid receptor TGR5 from all‐atom simulations
journal, December 2019

  • Wäschenbach, Lucas; Gertzen, Christoph G. W.; Keitel, Verena
  • Journal of Computational Chemistry, Vol. 41, Issue 9
  • DOI: 10.1002/jcc.26135

    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.