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>Early Stage of Structural Changes and Molecular Dynamics of Cytochrome C in an Aqueous Solution Caused by the Addition of Methanol
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Early Stage of Structural Changes and Molecular Dynamics of Cytochrome C in an Aqueous Solution Caused by the Addition of Methanol
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机译：Early Stage of Structural Changes and Molecular Dynamics of Cytochrome C in an Aqueous Solution Caused by the Addition of Methanol
Molecular dynamics simulations of horse heart cytochrome C were performed in an aqueous solution and in a 50 : 50 water-methanol mixture. Three independent 100-ns trajectories were run for each system. It was shown that the addition of methanol significantly affects the mobility of atoms in the cytochrome C molecule in the region from valine 20 to proline 30, which belongs to one of the known cardiolipin-binding sites. During 100-ns MD simulations, the coordination bond between the heme iron atom and the sulfur atom of the nearest methionine is not cleaved, its length is not significantly changed, and the distances from the heme to the residues responsible for fluorescence remain unchanged, as opposed to other studies, in which such changes were observed upon the addition of methanol to cytochrome C.
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