title: Insight into the Properties of Cardiolipin Containing Bilayers from Molecular Dynamics Simulations, Using a Hybrid All-Atom/United-Atom Force Field.
abstract: Simulation of three models of cardiolipin (CL) containing membranes using a new set of parameters for tetramyristoyl and tetraoleoyl CLs has been developed in the framework of the united-atom CHARMM27-UA and the all-atom CHARMM36 force fields with the aim of performing molecular dynamics (MD) simulations of cardiolipin-containing mixed-lipid membranes. The new parameters use a hybrid representation of all-atom head groups in conjunction with implicit-hydrogen united-atom (UA) to describe the oleoyl and myristoyl chains of the CLs, in lieu of the fully atomistic description, thereby allowing longer simulations to be undertaken. The physicochemical properties of the bilayers were determined and compared with previously reported data. Furthermore, using tetramyristoyl CL mixed with POPG and POPE lipids, a mitochondrial membrane was simulated. The results presented here show the different behavior of the bilayers as a result of the lipid composition, where the length of the acyl chain and the conformation of the headgroup can be associated with the mitochondrial membrane properties. The new hybrid CL parameters prove to be well suited for the simulation of the molecular structure of CL-containing bilayers and can be extended to other lipid bilayers composed of CLs with different acyl chains or alternate head groups.
authors.affiliation: Centro de Bioinformática y Simulación Molecular, Facultad de Ingeniería en Bioinformática, Universidad de Talca , 2 Norte 685, Casilla 721, Talca, Chile.|Centro de Bioinformática y Biología Integrativa, Facultad de Ciencias Biológicas, Universidad Andrés Bello , República 239, Santiago, Chile.|Centro Interdisciplinario de Neurociencia de Valparaíso, Universidad de Valparaíso , Valparaíso, Chile.
authors.forename: Daniel
authors.initials: D
authors.lastname: Aguayo
authors.affiliation: Centro de Bioinformática y Biología Integrativa, Facultad de Ciencias Biológicas, Universidad Andrés Bello , República 239, Santiago, Chile.|Centro Interdisciplinario de Neurociencia de Valparaíso, Universidad de Valparaíso , Valparaíso, Chile.
authors.forename: Fernando D
authors.initials: FD
authors.lastname: González-Nilo
authors.affiliation: Theoretical and Computational Biophysics Group, Beckman Institute for Advanced Science and Engineering, University of Illinois at Urbana-Champaign , 405 North Mathews, Urbana, Illinois 61801, United States.|Équipe de dynamique des assemblages membranaires, UMR 7565, Université de Lorraine , BP 239, 54506 Vandoeuvre-lès-Nancy cedex, France.
authors.forename: Christophe
authors.initials: C
authors.lastname: Chipot