Multiphoton absorption of myoglobin-nitric oxide complex: relaxation by D-NEMD of a stationary state.

The photodissociation and geminate recombination of nitric oxide in myoglobin, under continuous illumination, is modeled computationally. The relaxation of the photon energy into the protein matrix is also considered in a single simulation scheme that mimics a complete experimental setup. The dynamic approach to non-equilibrium molecular dynamics is used… CONTINUE READING