Thermodynamic Integration Networks and Their Application to Charge Transfer Reactions within the AauDyPI Fungal Peroxidase

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...

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Veröffentlicht in:The journal of physical chemistry. B 2016-06, Vol.120 (22), p.4937-4944
Hauptverfasser: Bauß, Anna, Langenmaier, Michael, Strittmatter, Eric, Plattner, Dietmar A, Koslowski, Thorsten
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Sprache:eng
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Zusammenfassung: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.
ISSN:1520-6106
1520-5207
DOI:10.1021/acs.jpcb.6b03327