Water permeation through DMPC lipid bilayers using polarizable charge equilibration force fields

We investigate permeation energetics of water entering a model dimyristoylphosphatidylcholine (DMPC) bilayer via molecular dynamics simulations using polarizable charge equilibration (CHEQ) models. Potentials of mean force show 4.5-5.5 kcal/mol barriers for water permeation into bilayers. Barriers are highest when water coordination within the bilayer is prevented, and also when using force fields that accurately reproduce experimental alkane hydration free energies. The magnitude of the average water dipole moment decreases from 2.6 D (in bulk) to 1.88 D (in membrane interior). This variation correlates with the change in a water molecule's coordination number. (C) 2011 Elsevier B. V. All rights reserved.