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Vibrational ladder climbing in carboxy-hemoglobin: effects of the protein environment
Cyril Falvo1, Arunangshu Debnath2, Christoph Meier2
1Institut des Sciences Moléculaires d'Orsay, UMR CNRS 8214, Univ. Paris Sud, 91405 Orsay Cedex, France.
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.
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