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 a...

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Bibliographic Details
Main Authors: Bauer, Brad A., Lucas, Timothy R., Meninger, David J., Patel, Sandeep
Format: Artigo
Language:Inglês
Published: 2011
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3107520/
https://ncbi.nlm.nih.gov/pubmed/21647243
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2011.04.052
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