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American Institute of Physics, The Journal of Chemical Physics, 14(138), p. 145101

DOI: 10.1063/1.4799271

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Vibrational ladder climbing in carboxy-hemoglobin: Effects of the protein environment

Journal article published in 2013 by Cyril Falvo ORCID, Arunangshu Debnath, Christoph Meier
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We present simulations on vibrational ladder climbing in carboxy-hemoglobin. Motivated by recent experiments, we study the influence of different realistic pump probe parameters. To allow for a direct comparison with experimental results, transient absorption spectra obtained by a weak probe pulse following the strong, shaped pump pulse are calculated. The influence of the protein fluctuations is taken into account using a recently developed microscopic model. This model consists of a quantum Hamiltonian describing the CO vibration in carboxy-hemoglobin, together with a fluctuating potential, which is obtained by electronic structure calculation based on a large number of protein configurations. Using realistic pulse parameters, vibrational excitations to very high-lying states are possible, in qualitative agreement with experimental observations. (C) 2013 American Institute of Physics.