| Abstract |
The aim of this thesis is to address specific questions about the role of solvent reorganization on electron transfer in different environments and about the calculation of acidity constant, as well. Particularly, we focus on molecular simulation of flavin in water and different protein (BLUF and LOV) environments using DFT-MD and QM/MM techniques following Marcus’ theory. On the proton transfer part of the research, we employed two different reaction coordinates in the constrained simulations to compute the deprotonation free energy profiles and to calculate the acidity constant using DFT-MD.
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