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

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
  Brisker‐Klaiman, Daria & Dreuw, Andreas
  
• Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg2+- Promoted Proton Transfer. J. Phys. Chem. B 2017, 121, 10457
  Scheurer, Maximilian; Brisker-Klaiman, Daria & Dreuw, Andreas
  
• Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. J. Chem. Theory Comput. 2018, 14, 4870
  Scheurer, Maximilian; Herbst, Michael F.; Reinholdt, Peter; Olsen, Jógvan Magnus Haugaard; Dreuw, Andreas & Kongsted, Jacob
  
• CPPE: An Open-Source C++ and Python Library for Polarizable Embedding. J. Chem. Theory Comput. 2019, 15, 6154
  Scheurer, Maximilian; Reinholdt, Peter; Kjellgren, Erik Rosendahl; Haugaard Olsen, Jógvan Magnus; Dreuw, Andreas & Kongsted, Jacob
  
• On the influence of dimerisation of lumiflavin in aqueous solution on its optical spectra - a quantum chemical study. Mol. Phys. 2019, 117, 2167
  Brisker-Klaiman, Daria & Dreuw, Andreas
  
• Efficient Open- Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees. J. Chem. Theory Comput. 2021, 17, 3445
  Scheurer, Maximilian; Reinholdt, Peter; Olsen, Jógvan Magnus Haugaard; Dreuw, Andreas & Kongsted, Jacob