Hybrid Quantum-Mechanics/Molecular Mechanics Simulation Methods and Their Applications to Studying Charge Transfer Processes in Redox Proteins

Explore hybrid quantum-mechanics/molecular mechanics (QM/MM) simulation methods and their applications in studying charge transfer processes within redox proteins through this comprehensive lecture from the Scientific Workshop for Students on Computational Physics of DNA. Learn about cutting-edge computational techniques that combine quantum mechanical and molecular mechanical approaches to analyze complex biological systems. Delve into the theoretical foundations and practical implementations of QM/MM methods, with specific focus on their application to understanding electron transfer mechanisms in protein structures. Presented by Oleksii Zdorevskyi from the Bogolyubov Institute for Theoretical Physics at the University of Helsinki, this detailed presentation offers valuable insights into advanced computational methods used in modern molecular biology and biophysics research.