ArticleChemical physics letters2011
Water Permeation Through DMPC Lipid Bilayers using Polarizable Charge Equilibration Force Fields.
Article in Chemical physics letters, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Force Fields for Small Molecules.Methods in molecular biology (Clifton, N.J.) · 2019Article
- A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids.Molecules (Basel, Switzerland) · 2017Article
- Two Relations to Estimate Membrane Permeability Using Milestoning.The journal of physical chemistry. B · 2016Article
- Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds.Journal of chemical information and modeling · 2016Article
- Classical electrostatics for biomolecular simulations.Chemical reviews · 2014Review
- The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.Journal of chemical theory and computation · 2013Article
- Biomolecular electrostatics and solvation: a computational perspective.Quarterly reviews of biophysics · 2012Review
- Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems.Biochimica et biophysica acta · 2012Review
- Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fields.Journal of computational chemistry · 2012Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
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 Debye (in bulk) to 1.88 Debye (in membrane interior). This variation correlates with the change in a water molecule's coordination number.
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Registered trials
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