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Record 25 of 2191
Computer Simulations of Small Molecules in Membranes: Insights from Computer Simulations into the Interactions of Small Molecules with Lipid Bilayers
Author and Affiliation:
Pohorille, Andrew(NASA Ames Research Center, Moffett Field, CA United States)
New, Michael H.
Schweighofer, Karl
Wilson, Michael A.
DeVincenzi, Donald L. [Technical Monitor]
Abstract: Two 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.
Publication Date: Jan 01, 2000
Document ID:
(Acquired Jul 20, 2001)
Document Type: Preprint
Meeting Information: Science Definition Team Meeting; 2-3 Jun. 2000; Monterey, CA; United States
Contract/Grant/Task Num: RTOP 344-50-92-02
Financial Sponsor: NASA Ames Research Center; Moffett Field, CA United States
Organization Source: NASA Ames Research Center; Moffett Field, CA United States
California Univ.; Dept. of Pharmaceutical Chemistry; San Francisco, CA United States
Description: 1p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: No Copyright
Availability Source: Other Sources
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