Quantum chemical study of the operating mechanism of the light protection protein dodecin

• Applicant: Professor Dr. Andreas Dreuw
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Biophysics
• Term: from 2016 to 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 319193282

• Final Report Year: 2022

Final Report Abstract

No abstract available

Publications

• Explaining level inversion of the La and Lb states of indole and indole derivatives in polar solvents. ChemPhysChem 2015, 16, 1695
  D. Brisker-Klaiman and A. Dreuw
  (See online at https://doi.org/10.1002/cphc.201500073)
• Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg2+- Promoted Proton Transfer. J. Phys. Chem. B 2017, 121, 10457
  M. Scheurer, D. Brisker-Klaiman and A. Dreuw
  (See online at https://doi.org/10.1021/acs.jpcb.7b08597)
• Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. J. Chem. Theory Comput. 2018, 14, 4870
  M. Scheurer, M. F. Herbst, P. Reinholdt, J. M. H. Olsen, A. Dreuw and J. Kongsted
  (See online at https://doi.org/10.1021/acs.jctc.8b00576)
• CPPE: An Open-Source C++ and Python Library for Polarizable Embedding. J. Chem. Theory Comput. 2019, 15, 6154
  M. Scheurer, P. Reinholdt, E. Kjellgren, J. M. H. Olsen, A. Dreuw and J. Kongsted
  (See online at https://doi.org/10.1021/acs.jctc.9b00758)
• On the influence of dimerisation of lumiflavin in aqueous solution on its optical spectra - a quantum chemical study. Mol. Phys. 2019, 117, 2167
  D. Brisker-Klaiman and A. Dreuw
  (See online at https://doi.org/10.1080/00268976.2019.1616843)
• Efficient Open- Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees. J. Chem. Theory Comput. 2021, 17, 3445
  M. Scheurer, P. Reinholdt, J. M. H. Olsen, A. Dreuw and J. Kongsted
  (See online at https://doi.org/10.1021/acs.jctc.1c00225)