Environmental effects (solvent and protein chain) on high accuracy QM excited-state calculations via multiscale QM/MM on the light harvesting complex
FACCTs GmbH, Cologne, Germany
Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany
Principal Investigator
Dr. Christoph Riplinger
Academic Supervisor
Dr. Dimitrios A. Pantazis
Doctoral Candidate
Mustafa Özdemir
Project Description:
The primary objective of this study is to elucidate the underlying mechanisms of photosynthesis, specifically focusing on light-harvesting complexes, including chlorophyll-binding proteins. Advanced computational techniques, such as Quantum Mechanical/Molecular Mechanical (QM/MM) approaches, will be employed to gain comprehensive insights into the structural, functional, and physiological properties, as well as the charge transfer states of these systems. Through these analyses, we aim at understanding the interactions and energy transfer processes that govern the efficiency of the light-harvesting complex. This research will establish a foundation for a more profound comprehension of photosynthetic systems and their potential applications in energy and sustainability studies.