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Article Dans Une Revue Journal of Chemical Physics Année : 2011

A fluctuating quantum model of the CO vibration in carboxyhemoglobin

Cyril Falvo
Christoph Meier
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Résumé

In this paper, we present a theoretical approach to construct a fluctuating quantum model of the CO vibration in heme-CO proteins and its interaction with external laser fields. The methodology consists of mixed quantum-classical calculations for a restricted number of snapshots, which are then used to construct a parametrized quantum model. As an example, we calculate the infrared absorption spectrum of carboxy-hemoglobin, based on a simplified protein model, and found the absorption linewidth in good agreement with the experimental results
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Dates et versions

hal-00935187 , version 1 (23-01-2014)

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Cyril Falvo, Christoph Meier. A fluctuating quantum model of the CO vibration in carboxyhemoglobin. Journal of Chemical Physics, 2011, 134 (21), pp.214106. ⟨10.1063/1.3592707⟩. ⟨hal-00935187⟩
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