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Computer Simulations of Small Molecules in Membranes: Insights from Computer Simulations into the Interactions of Small Molecules with Lipid BilayersTwo of Ernest Overton's lasting contributions to biology are the Meyer-Overton relationship between the potency of an anesthetic and its solubility in oil, and the Overton rule which relates the permeability of a membrane to the oil-water partition coefficient of the permeating molecule. A growing body of experimental evidence, however, cannot be reconciled with these theories. In particular, the molecular nature of membranes, unknown to Overton, needs to be included in any description of these phenomena. Computer simulations are ideally suited for providing atomic-level information about the behavior of small molecules in membranes. The authors discuss simulation studies relevant to Overton's ideas. Through simulations it was found that anesthetics tend to concentrate at interfaces and their anesthetic potency correlates better with solubility at the water-membrane interface than with solubility in oil. Simulation studies of membrane permeation revealed the anisotropic nature of the membranes, as evidenced, for example, by the highly nonuniform distribution of free volume in the bilayer. This, in turn, influences the diffusion rates of solutes, which increase with the depth in the membrane. Small solutes tend to move by hopping between voids in the bilayer, and this hopping motion may be responsible for the deviation from the Overton rule of the permeation rates of these molecules.
Document ID
20010064576
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Pohorille, Andrew
(NASA Ames Research Center Moffett Field, CA United States)
New, Michael H.
Schweighofer, Karl
Wilson, Michael A.
DeVincenzi, Donald L.
Date Acquired
August 20, 2013
Publication Date
January 1, 2000
Subject Category
Atomic And Molecular Physics
Meeting Information
Meeting: Science Definition Team Meeting
Location: Monterey, CA
Country: United States
Start Date: June 2, 2000
End Date: June 3, 2000
Funding Number(s)
PROJECT: RTOP 344-50-92-02
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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