title: Vibrational ladder climbing in carboxy-hemoglobin: effects of the protein environment.
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.
authors: Institut des Sciences Moléculaires d'Orsay, UMR CNRS 8214, Univ. Paris Sud, 91405 Orsay Cedex, France.
authors: Cyril
authors: C
authors: Falvo
authors: Laboratoire Collisions Agrégats et Réactivité, IRSAMC, UMR CNRS 5589, Université Paul Sabatier, 31062 Toulouse, France.
authors: Arunangshu
authors: A
authors: Debnath
authors: Laboratoire Collisions Agrégats et Réactivité, IRSAMC, UMR CNRS 5589, Université Paul Sabatier, 31062 Toulouse, France.
authors: Christoph
authors: C
authors: Meier
mesh_terms: D006454:Hemoglobins / Q000737:chemistry*; D008962:Models, Theoretical; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory; D014732:Vibration
chemical_list: D006454:Hemoglobins; D011506:Proteins