Article
Molecular dynamics simulation of four-alpha-helix bundles that bind the anesthetic halothane.
FEBS letters - 28 Jul 2000
Davies L A, Zhong Q, Klein M L, Scharf D
Abstract excerpt
The mutation of a single leucine residue (L38) to methionine (M) is known experimentally to significantly increase the affinity of the synthetic four-alpha-helix bundle (Aalpha(2))(2) for the anesthetic halothane. We present a molecular dynamics study of the mutant (Aalpha(2)-L38M)(2) peptide, which consists of a dimer of 62-residue U-shaped di-alpha-helical monomers assembled in an anti topology. A comparison...
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