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Seminar by Prof. Ana-Nicoleta Bondar

Freie Universität, Berlin (Germany)

05 Nov 2019 11:00
05 Nov 2019 12:00
Lecture room 2009, Jülich GRS building (16.15)

Binding of protons at membrane interfaces is a chemical essential for bioenergetics and functional materials. We are particularly interested in how protons bind at negatively charged interfaces of biomolecules, and in how protons move along such surfaces. An intriguing structural arrangement observed in biomolecules is the proton antenna system, whereby negatively charged groups that are located close to each other capture and transiently store protons. In my talk I will discuss theoretical studies of a proton antenna, performed with classical and quantum mechanical descriptions of the system.

Proton transfer biosystems are often large, complex machineries, for which finding molecular interactions that participate transfer is a challenge. We have developed Bridge, an efficient algorithm that relies on concepts from graph theory to identify H-bond networks in complex biosystems. We currently extend Bridge to catalogue H-bond networks of G Protein Coupled Receptors.

Research was supported in part by the German Research Foundation (DFG) Collaborative Research Center SFB 1078 Protonation Dynamics in Protein Function (Project C4), by the Freie Universität Berlin within the Excellence Initiative of the German Research Foundation, and by computing time from the North-German Supercomputing Alliance, HLRN.