title: Excited State Dynamics of the Green Fluorescent Protein on the Nanosecond Time Scale.
abstract: 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.
authors.affiliation: Laboratoire de Chimie-Physique, UMR8000, CNRS, Université Paris-Sud 11 , 91405 Orsay Cedex, France.
authors.forename: Gabriella
authors.initials: G
authors.lastname: Jonasson
authors.affiliation: Laboratoire de Chimie-Physique, UMR8000, CNRS, Université Paris-Sud 11 , 91405 Orsay Cedex, France.
authors.forename: Jean-Marie
authors.initials: JM
authors.lastname: Teuler
authors.affiliation: Equipe de Chimie-Physique, IPREM, UMR5254, Université de Pau et des Pays de l'Adour , 64000 Pau, France.
authors.forename: Germain
authors.initials: G
authors.lastname: Vallverdu
authors.affiliation: Laboratoire de Chimie-Physique, UMR8000, CNRS, Université Paris-Sud 11 , 91405 Orsay Cedex, France.
authors.forename: Fabienne
authors.initials: F
authors.lastname: Mérola
authors.affiliation: Laboratoire de Chimie-Physique, UMR8000, CNRS, Université Paris-Sud 11 , 91405 Orsay Cedex, France.
authors.forename: Jacqueline
authors.initials: J
authors.lastname: Ridard
authors.affiliation: Laboratoire de Chimie-Physique, UMR8000, CNRS, Université Paris-Sud 11 , 91405 Orsay Cedex, France.
authors.forename: Bernard
authors.initials: B
authors.lastname: Lévy
authors.affiliation: Laboratoire de Chimie-Physique, UMR8000, CNRS, Université Paris-Sud 11 , 91405 Orsay Cedex, France.
authors.forename: Isabelle
authors.initials: I
authors.lastname: Demachy