title: Thermodynamic Integration Networks and Their Application to Charge Transfer Reactions within the AauDyPI Fungal Peroxidase.
abstract: We present a computer simulation study of the thermodynamics and kinetics of charge transfer reactions within the fungal peroxidase AauDyPI from Auricularia auriculae-judae. Driving forces and reorganization energies are obtained from a thermodynamic integration scheme based upon molecular dynamics simulations. To enhance the numerical accuracy, the free energies are analyzed within a least-squares scheme of a closely knit thermodynamic network. We identify Tyr147, Tyr229, and Trp105 as oxidative agents, and find Trp377 to be a long-lived reaction intermediate. The results are compared to recent experimental findings.
authors.affiliation: Institut für Physikalische Chemie, Universität Freiburg , Albertstraße 23a, D-79104 Freiburg im Breisgau, Germany.
authors.forename: Anna
authors.initials: A
authors.lastname: Bauß
authors.affiliation: Institut für Physikalische Chemie, Universität Freiburg , Albertstraße 23a, D-79104 Freiburg im Breisgau, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Langenmaier
authors.affiliation: Institut für Organische Chemie, Universität Freiburg , Albertstraße 21, D-79104 Freiburg im Breisgau, Germany.
authors.forename: Eric
authors.initials: E
authors.lastname: Strittmatter
authors.affiliation: Institut für Organische Chemie, Universität Freiburg , Albertstraße 21, D-79104 Freiburg im Breisgau, Germany.
authors.forename: Dietmar A
authors.initials: DA
authors.lastname: Plattner
authors.affiliation: Institut für Physikalische Chemie, Universität Freiburg , Albertstraße 23a, D-79104 Freiburg im Breisgau, Germany.
authors.forename: Thorsten
authors.initials: T
authors.lastname: Koslowski
mesh_terms: D001487:Basidiomycota / Q000201:enzymology; D005656:Fungal Proteins / Q000737:chemistry* / Q000378:metabolism; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D010544:Peroxidases / Q000737:chemistry* / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D005656:Fungal Proteins; D010544:Peroxidases