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

Pluhackova K, Morhenn H, Lautner L, Lohstroh W, Nemkovski K, Unruh T, Böckmann R (2015)

Publication Language: English

Publication Status: Published

Publication Type: Journal article, Original article

Publication year: 2015

Journal

Journal of Physical Chemistry B American Chemical Society

Book Volume: 119

Pages Range: 15287-99

Journal Issue: 49

DOI: 10.1021/acs.jpcb.5b08569

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 with CRIS profile

Kristyna Pluhackova Professur für Computational Biology Lisa Ebersberger Professur für Nanomaterialcharakterisierung (Streumethoden) Tobias Unruh Professur für Nanomaterialcharakterisierung (Streumethoden) Rainer Böckmann Professur für Computational Biology

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials

Involved external institutions

Technische Universität München (TUM) DE Germany (DE) Forschungszentrum Jülich / Research Centre Jülich (FZJ) DE Germany (DE)

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. 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." Journal of Physical Chemistry B 119.49 (2015): 15287-99.

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