title: Extension of the LOPLS-AA Force Field for Alcohols, Esters, and Monoolein Bilayers and its Validation by Neutron Scattering Experiments.
abstract: The recently presented LOPLS-AA all-atom force field for long hydrocarbon chains, based on the OPLS-AA force field, was extended to alcohols, esters, and glyceryl monooleate (GMO) lipids as a model lipid. Dihedral angles were fitted against high level ab initio calculations, and ester charges were increased to improve their hydration properties. Additionally, the ester Lennard-Jones parameters were readjusted to reproduce experimental liquid bulk properties, densities, and heats of vaporization. This extension enabled the setup of LOPLS-AA parameters for GMO molecules. The properties of the lipid force field were tested for the liquid-crystalline phase of a GMO bilayer. The obtained area per lipid for GMO is in good agreement with experiment. Additionally, the lipid dynamics on the subpicosecond to the nanosecond time scale is in excellent agreement with results from time-of-flight (TOF) quasielastic neutron scattering (QENS) experiments on a multilamellar monoolein system, enabling here for the first time the critical evaluation of the short-time dynamics obtained from a molecular dynamics simulation of a membrane system.
authors.affiliation: Computational Biology, Department of Biology, University of Erlangen-Nürnberg , Staudtstrasse 5, 91058 Erlangen, Germany.
authors.forename: Kristyna
authors.initials: K
authors.lastname: Pluhackova
authors.affiliation: Lehrstuhl für Kristallografie und Strukturphysik, Department Physik, Friedrich-Alexander-Universität Erlangen-Nürnberg , Staudtstrasse 3, 91058 Erlangen, Germany.
authors.forename: Humphrey
authors.initials: H
authors.lastname: Morhenn
authors.affiliation: Lehrstuhl für Kristallografie und Strukturphysik, Department Physik, Friedrich-Alexander-Universität Erlangen-Nürnberg , Staudtstrasse 3, 91058 Erlangen, Germany.
authors.forename: Lisa
authors.initials: L
authors.lastname: Lautner
authors.affiliation: Heinz Maier-Leibnitz Zentrum (MLZ), Technische Universität München , Lichtenbergstrasse 1, 85748 Garching b. München, Germany.
authors.forename: Wiebke
authors.initials: W
authors.lastname: Lohstroh
authors.affiliation: Jülich Center for Neutron Science JCNS, Forschungszentrum Jülich GmbH , Outstation at MLZ, Lichtenbergstrasse 1, 85747 Garching b. München, Germany.
authors.forename: Kirill S
authors.initials: KS
authors.lastname: Nemkovski
authors.affiliation: Lehrstuhl für Kristallografie und Strukturphysik, Department Physik, Friedrich-Alexander-Universität Erlangen-Nürnberg , Staudtstrasse 3, 91058 Erlangen, Germany.
authors.forename: Tobias
authors.initials: T
authors.lastname: Unruh
authors.affiliation: Computational Biology, Department of Biology, University of Erlangen-Nürnberg , Staudtstrasse 5, 91058 Erlangen, Germany.
authors.forename: Rainer A
authors.initials: RA
authors.lastname: Böckmann
mesh_terms: D000438:Alcohols / Q000737:chemistry*; D004952:Esters / Q000737:chemistry; D005989:Glycerides / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D009502:Neutrons; D012542:Scattering, Radiation
chemical_list: D000438:Alcohols; D004952:Esters; D005989:Glycerides; D008051:Lipid Bilayers; C005953:monoolein