We have introduced a new algorithm in the parallel processing PMEMD module of the AMBER suite that allows MD simulations with a potential involving two coupled torsions. We have used this modified module to study the green fluorescent protein. A coupled torsional potential was adjusted on high accuracy quantum chemical calculations of the anionic chromophore in the first excited state, and several 15-ns-long MD simulations were performed. We have obtained an estimate of the fluorescence lifetime (2.2 ns) to be compared to the experimental value (3 ns), which is, to the best of our knowledge, the first theoretical estimate of that lifetime.
Jonasson, G.; Teuler, J.-M.; Vallverdu, G.; Mérola, F.; Ridard, J.; Lévy, B. & Demachy, I. Excited state dynamics of the green fluorescent protein on the nanosecond time scale Journal of Chemical Theory and Computation, 2011, 7, 1990-1997