Large-scale and small-scale diffusive and dielectric aspects of proton motion (C01)

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

To understand proton transfer on the molecular level, IR absorption spectra will be derived from ab initio simulations of excess protons that move via water molecules between specific donor and acceptor pairs and decomposed into contributions from normal modes, proton transition paths and two-state proton switching. IR line shapes will be interpreted in terms of frequency-dependent friction due to the environment of a vibrating chemical bond. Interaction energies between protons and other ions in cylindrical and planar aqueous cavities will be derived from force-field as well as from ab initio molecular-dynamics simulations.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1078: Protonation Dynamics in Protein Function
• Applicant Institution: Freie Universität Berlin
• Project Head: Professor Dr. Roland Netz