jp408162d_si_002.pdf (3.27 MB)
Refined OPLS All-Atom Force Field Parameters for n‑Pentadecane, Methyl Acetate, and Dimethyl Phosphate
journal contribution
posted on 2013-12-27, 00:00 authored by Krzysztof Murzyn, Maciej Bratek, Marta Pasenkiewicz-GierulaOPLS All-Atom (OPLS/AA) is a generic
all-atom force field which
was fine-tuned to accurately reproduce condensed phase properties
of organic liquids. Its application in modeling of lipid membranes
is, however, limited mainly due to the inability to correctly describe
phase behavior and organization of the hydrophobic core of the model
lipid bilayers. Here we report new OPLS/AA parameters for n-pentadecane, methyl acetate, and dimethyl phosphate anion.
For the new force field parameters, we show very good agreement between
calculated and numerous reference data, including liquid density,
enthalpy of vaporization, free energy of hydration, and selected transport
properties. The new OPLS/AA parameters have been used in successful
submicrosecond MD simulations of bilayers made of bacterial glycolipids
whose results will be published elsewhere shortly.