期刊
CHEMICAL PHYSICS LETTERS
卷 508, 期 4-6, 页码 289-294出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.04.052
关键词
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资金
- 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
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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