title: Long-timescale motions in glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulation.
abstract: The occurrence of long-timescale motions in glycerol-1-monopalmitate (GMP) lipid bilayers is investigated based on previously reported 600 ns molecular dynamics simulations of a 2×8×8 GMP bilayer patch in the temperature range 302-338 K, performed at three different hydration levels, or in the presence of the cosolutes methanol or trehalose at three different concentrations. The types of long-timescale motions considered are: (i) the possible phase transitions; (ii) the precession of the relative collective tilt-angle of the two leaflets in the gel phase; (iii) the trans-gauche isomerization of the dihedral angles within the lipid aliphatic tails; and (iv) the flipping of single lipids across the two leaflets. The results provide a picture of GMP bilayers involving a rich spectrum of events occurring on a wide range of timescales, from the 100-ps range isomerization of single dihedral angles, via the 100-ns range of tilt precession motions, to the multi-μs range of phase transitions and lipid-flipping events.
authors.affiliation: Laboratory of Physical Chemistry, ETH Zürich, Zürich, Switzerland. Electronic address: monika.laner@igc.phys.chem.ethz.ch.
authors.forename: Monika
authors.initials: M
authors.lastname: Laner
authors.affiliation: Laboratory of Physical Chemistry, ETH Zürich, Zürich, Switzerland; Dpto. de Engenharia Elétrica, PUC-Rio, Rio de Janeiro, Brazil; Dpto. de Ciências Biológicas, UEZO, Rio de Janeiro, Brazil. Electronic address: bruno.horta@gmail.com.
authors.forename: Bruno A C
authors.initials: BA
authors.lastname: Horta
authors.affiliation: Laboratory of Physical Chemistry, ETH Zürich, Zürich, Switzerland. Electronic address: phil@igc.phys.chem.ethz.ch.
authors.forename: Philippe H
authors.initials: PH
authors.lastname: Hünenberger
mesh_terms: D002244:Carbon / Q000737:chemistry; D005990:Glycerol / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D008051:Lipid Bilayers / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D009038:Motion; D019308:Palmitic Acid / Q000737:chemistry*; D044367:Phase Transition; D013997:Time Factors
chemical_list: D008051:Lipid Bilayers; D019308:Palmitic Acid; D002244:Carbon; D006859:Hydrogen; D005990:Glycerol
keywords: Flip-flop; Lipid bilayer; Molecular dynamics; Monoglyceride; Phase transitions; Tilt precession