Computational Calorimetry with the MARTINI Force Field

POSTER

Abstract

The goal of this work is to validate the MARTINI simulation model for lipids by pinpointing the gel to fluid phase transition temperature of DPPC:cholesterol mixtures. A ``computational calorimetry'' analysis was applied to a large set of molecular dynamics simulation data ranging from 5{\%} to 30 mol {\%} cholesterol. Computational calorimetry mimics calorimetry as performed in laboratory experiments, obtaining the heat capacity as a function of temperature, and therefore admits a direct comparison to a large body of experimental literature on the same mixtures. Other observables such as the area per lipid, the thickness of the bilayer, and the ordering of the lipid tails are also reported. The simulated results agree qualitatively with the experimental results, including the shift in transition temperature with increasing cholesterol content.

Authors

  • Alexis Webb

    Univ of Delaware

  • Shahab Derakhshan

    Drexel University, Univ of Delaware, Princeton University, Naval Surface Warfare Center\Carderock Division\West Bethesda site, Naval Surface Warfare Center and Georgetown Univ., Dept. of Physics and Astronomy, University of Delaware, Dept. of Physics and Astronomy, University of Deleware, Dept. of Physics and Astronomy, University of Nevada-Reno, university of Delaware, Contributors, Department of Physics, Astronomy and Geosciences, Towson University, Choice Research Group, Univ of the Sciences in Philadephia, Rutgers Univ, National Institute of Standards and Technology, Department of Chemistry, West Chester University, West Chester, PA 19383, Bucknell University, Towson University, University of Maryland, College of William and Mary, Naval Research Laboratory, Department of Physics, Villanova University, Department of Chemistry, Faculty of Medicine, University of Brescia, Department of Chemistry, State University of New York at Potsdam, Delaware State University DE, NIH Bethesda MD, Wilmington Friends School DE, University Of Rochester NY, Delaware State University, Department of Physics and Astronomy,West Virginia University, The National Energy Technology Laboratory, Non-tenure track professor at research institution, Government Sponsored Laboratory, Research and Development at Industrial Company, Tenure-track Professor at 4 yr college, Department of Physics and Astronomy and Department of Chemistry and Biochemistry, University of Delaware, Biology and Soft Matter Division, Oak Ridge National Laboratory, and Department of Physics and Astronomy, The University of Tennessee, Biology and Soft Matter Division, Oak Ridge National Laboratory, Lehigh Univ, Johns Hopkins Univ, NIST, GMU, GWU, Lock Haven University of PA, Univ of Maryland-Balt County; Center for Nanoscale Materials, Argonne National Laboratory, Department of Chemistry, Northwestern University, Univ of Maryland-Balt County, Pennsylvania State University, BAE Systems, Inc., Nashua, New Hampshire 03061, Department of Physics, West Virginia University, Morgantown, West Virginia, 26506-6315, California State University, Long Beach

  • Shahab Derakhshan

    Drexel University, Univ of Delaware, Princeton University, Naval Surface Warfare Center\Carderock Division\West Bethesda site, Naval Surface Warfare Center and Georgetown Univ., Dept. of Physics and Astronomy, University of Delaware, Dept. of Physics and Astronomy, University of Deleware, Dept. of Physics and Astronomy, University of Nevada-Reno, university of Delaware, Contributors, Department of Physics, Astronomy and Geosciences, Towson University, Choice Research Group, Univ of the Sciences in Philadephia, Rutgers Univ, National Institute of Standards and Technology, Department of Chemistry, West Chester University, West Chester, PA 19383, Bucknell University, Towson University, University of Maryland, College of William and Mary, Naval Research Laboratory, Department of Physics, Villanova University, Department of Chemistry, Faculty of Medicine, University of Brescia, Department of Chemistry, State University of New York at Potsdam, Delaware State University DE, NIH Bethesda MD, Wilmington Friends School DE, University Of Rochester NY, Delaware State University, Department of Physics and Astronomy,West Virginia University, The National Energy Technology Laboratory, Non-tenure track professor at research institution, Government Sponsored Laboratory, Research and Development at Industrial Company, Tenure-track Professor at 4 yr college, Department of Physics and Astronomy and Department of Chemistry and Biochemistry, University of Delaware, Biology and Soft Matter Division, Oak Ridge National Laboratory, and Department of Physics and Astronomy, The University of Tennessee, Biology and Soft Matter Division, Oak Ridge National Laboratory, Lehigh Univ, Johns Hopkins Univ, NIST, GMU, GWU, Lock Haven University of PA, Univ of Maryland-Balt County; Center for Nanoscale Materials, Argonne National Laboratory, Department of Chemistry, Northwestern University, Univ of Maryland-Balt County, Pennsylvania State University, BAE Systems, Inc., Nashua, New Hampshire 03061, Department of Physics, West Virginia University, Morgantown, West Virginia, 26506-6315, California State University, Long Beach