Understanding proton transfer in phytochrome and cytochrome c oxidase (C02)

• Subject Area: Bioinformatics and Theoretical Biology
• Term: from 2013 to 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 221545957

Proton translocation can be driven by light excitation as in phytochromes or by redox reactions as in cytochrome c oxidase. These processes significantly alter protein electrostatics and, in turn, induce changes of local electric fields at relevant functional sites. Thus, the goal of this project is to find a general concept linking protonation dynamics, transient changes of local electric fields and conformational dynamics that are responsible for triggering protein function. For this purpose, we will implement QM/MM based approaches for estimating the strength of local electric fields on the basis of the vibrational Stark effect and combine these approaches with constant-pH molecular dynamics simulations to identify proton transfer pathways within the protein matrix.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1078: Protonation Dynamics in Protein Function
• Applicant Institution: Freie Universität Berlin
• Project Heads: Professor Dr. Ernst-Walter Knapp, until 12/2020; Professorin Maria Andrea Mroginski, Ph.D., since 1/2017