Extension of the LOPLS-AA Force Field for Alcohols, Esters, and Monoolein Bilayers and its Validation by Neutron Scattering Experiments.

Journal article
(Original article)


Publication Details

Author(s): Pluhackova K, Morhenn H, Lautner L, Lohstroh W, Nemkovski K, Unruh T, Böckmann R
Journal: The Journal of Physical Chemistry B
Publication year: 2015
Volume: 119
Journal issue: 49
Pages range: 15287-99
ISSN: 1520-5207
Language: English


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.



FAU Authors / FAU Editors

Böckmann, Rainer Prof. Dr.
Professur für Computational Biology
Lautner, Lisa
Professur für Nanomaterialcharakterisierung (Streumethoden)
Pluhackova, Kristyna Dr.
Professur für Computational Biology
Unruh, Tobias Prof. Dr.
Professur für Nanomaterialcharakterisierung (Streumethoden)


How to cite

APA:
Pluhackova, K., Morhenn, H., Lautner, L., Lohstroh, W., Nemkovski, K., Unruh, T., & Böckmann, R. (2015). Extension of the LOPLS-AA Force Field for Alcohols, Esters, and Monoolein Bilayers and its Validation by Neutron Scattering Experiments. The Journal of Physical Chemistry B, 119(49), 15287-99. https://dx.doi.org/10.1021/acs.jpcb.5b08569

MLA:
Pluhackova, Kristyna, et al. "Extension of the LOPLS-AA Force Field for Alcohols, Esters, and Monoolein Bilayers and its Validation by Neutron Scattering Experiments." The Journal of Physical Chemistry B 119.49 (2015): 15287-99.

BibTeX: 

Last updated on 2018-19-04 at 03:14