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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
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Water Permeation Through DMPC Lipid Bilayers using Polarizable Charge Equilibration Force Fields.

Brad A Bauer1, Timothy R Lucas, David J Meninger

  • 1Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716, USA.

Chemical Physics Letters
|June 8, 2011
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Summary

Water permeation into dimyristoylphosphatidylcholine (DMPC) bilayers faces energy barriers of 4.5-5.5 kcal/mol. These barriers increase when water coordination is limited or when using accurate force fields, affecting water

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Area of Science:

  • Biophysics
  • Computational Chemistry
  • Membrane Biophysics

Background:

  • Understanding water transport across lipid bilayers is crucial for cell function.
  • Phospholipid bilayers act as selective barriers, regulating molecular passage.
  • Accurate simulation of water-membrane interactions requires sophisticated models.

Purpose of the Study:

  • To quantify the energetic barriers for water permeation into a dimyristoylphosphatidylcholine (DMPC) bilayer.
  • To investigate the influence of water coordination and force field choice on these barriers.
  • To analyze changes in water's dipole moment and coordination within the membrane environment.

Main Methods:

  • Molecular dynamics simulations were employed.
  • Polarizable Charge Equilibration (CHEQ) models were utilized for simulations.
  • Potentials of mean force were calculated to determine energy profiles.

Main Results:

  • Permeation energetics revealed energy barriers of 4.5-5.5 kcal/mol for water entry into DMPC bilayers.
  • Barriers were significantly higher when water coordination within the bilayer was restricted.
  • Force fields accurately reproducing experimental alkane hydration free energies also yielded higher barriers.
  • The average water dipole moment decreased from 2.6 Debye in bulk to 1.88 Debye within the membrane.
  • This dipole moment reduction correlated with decreased water coordination number.

Conclusions:

  • Water permeation through DMPC bilayers is energetically significant, with notable barriers.
  • Interactions and coordination of water molecules within the bilayer interior play a key role in modulating these barriers.
  • The choice of force field and its accuracy in reproducing hydration energetics impacts simulated water permeation.
  • Water molecules experience a reduced dipole moment and coordination within the membrane, reflecting altered local environments.