% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Pluhackova:280756,
      author       = {Pluhackova, Kristyna and Morhenn, Humphrey and Lautner,
                      Lisa and Lohstroh, Wiebke and Nemkovskiy, Kirill and Unruh,
                      Tobias and Böckmann, Rainer A.},
      title        = {{E}xtension of the {LOPLS}-{AA} {F}orce {F}ield for
                      {A}lcohols, {E}sters, and {M}onoolein {B}ilayers and its
                      {V}alidation by {N}eutron {S}cattering {E}xperiments},
      journal      = {The journal of physical chemistry / B},
      volume       = {119},
      number       = {49},
      issn         = {1520-5207},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2016-00513},
      pages        = {15287 - 15299},
      year         = {2015},
      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.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / JCNS-2},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-2-20110106},
      pnm          = {6G15 - FRM II / MLZ (POF3-6G15) / 6G4 - Jülich Centre for
                      Neutron Research (JCNS) (POF3-623)},
      pid          = {G:(DE-HGF)POF3-6G15 / G:(DE-HGF)POF3-6G4},
      experiment   = {EXP:(DE-MLZ)TOF-TOF-20140101 / EXP:(DE-MLZ)DNS-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000366339700020},
      doi          = {10.1021/acs.jpcb.5b08569},
      url          = {https://juser.fz-juelich.de/record/280756},
}