Paper Citing NAMD - Abstract
Falvo, Cyril; Meier, Christoph
A fluctuating quantum model of the CO vibration in carboxyhemoglobin
JOURNAL OF CHEMICAL PHYSICS, 134 Art. No. 214106, JUN 7 2011
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. (c) 2011 American Institute of Physics. [doi:10.1063/1.3592707]
