Vibrational ladder climbing in carboxy-hemoglobin: Effects of the protein environment - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2013

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

Résumé

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.
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Dates et versions

hal-00936635 , version 1 (27-01-2014)

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Cyril Falvo, Arunangshu Debnath, Christoph Meier. Vibrational ladder climbing in carboxy-hemoglobin: Effects of the protein environment. The Journal of Chemical Physics, 2013, 138 (14), pp.145101. ⟨10.1063/1.4799271⟩. ⟨hal-00936635⟩
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