Journal
CHEMICAL PHYSICS LETTERS
Volume 508, Issue 4-6, Pages 289-294Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.04.052
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Funding
- National Institutes of Health at the University of Delaware, Department of Chemistry and Biochemistry [COBRE:5P20RR017716-07]
- University of Delaware
- Direct For Biological Sciences [0836459] Funding Source: National Science Foundation
- Div Of Molecular and Cellular Bioscience [0836459] Funding Source: National Science Foundation
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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.
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