Journal of Chemical Physics 2011-11-28

A method for analyzing the vibrational energy flow in biomolecules in solution.

Miguel Angel Soler, Adolfo Bastida, Marwa H Farag, José Zúñiga, Alberto Requena

文献索引：J. Chem. Phys. 135(20) , 204106, (2011)

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摘要

A method is proposed to analyze the intra- and intermolecular vibrational energy flow occurring in biomolecules in solution during relaxation processes. It is based on the assumption that the total energy exchanged between the vibrational modes is minimal and the global process is essentially statistical. This statistical minimum flow method is shown to provide very useful information about the amount and the rate at which energy is transferred between the individual vibrations of the molecule. To demonstrate the performance of the method, an application is made to the relaxation of the amide I mode of N-methylacetamide-d in aqueous D(2)O solution which yields a detailed quantitative description of the process.