Professor Ana-Nicoleta Bondar, University of Bucharest, Romania
Seminarium KML Avancerade material

Graph-based algorithms for dynamic hydrogen-bond networks for proton binding and allosteric conformational coupling

Välkommen till ett seminarium med gästforskare Ana-Nicoleta Bondar som arrangeras av kunskapsmiljön Avancerade material.

Föreläsare/Lecturer

Professor Ana-Nicoleta Bondar, University of Bucharest, Rumänien och Forschungszentrum Jülich, Tyskland

Titel/Title

Graph-based algorithms for dynamic hydrogen-bond networks for proton binding and allosteric conformational coupling

Sammanfattning/Abstract

Proteins that couple proton binding and conformational dynamics are essential for human physiology and disease, and of direct interest to bio-medical applications. Examples of such proteins include proton transporters used by cells to control electrochemical ion gradients, pH-sensing membrane receptors used to sense extracellular pH for cellular homeostasis, and light-driven membrane protein for which the absorption maximum and reaction cycles couple to protonation change. How protons bind to the protein, and how conformational changes upon proton binding are relayed to remote sites of the protein, are key questions central to formulating hypotheses about mechanisms of action. But, because proton-coupled proteins are typically dynamic proteins, and because proton binding and proton transfer often involve mobile water molecules, the molecular picture of proton-coupled protein conformational dynamics remains challenging to derive. To tackle this challenge, we developed highly efficient graph-based algorithms that allow us to identify and dissect dynamical water-mediated hydrogen bond networks in proteins and protein complexes. During the seminar I will introduce the graph-based algorithms Bridge/Bridge2 and C-Graphs, and applications on membrane receptors and transporters, and on spike protein S.

Datum och tid/Time and date

8 december 2022 kl. 15.00-16.00

Plats/Location

Via Zoom eller rum 3028, hus Vita, Kalmar

Seminariet hålls på engelska

Kunskapsmiljö Linné: Avancerade material

Det behövs nya typer av material för att möta aktuella och framtida utmaningar inom områden som energi, resurser, hälsovård och livsmedel. Syftet med kunskapsmiljön Avancerade material är att möta denna samhällsutmaning genom att skapa hållbara, funktionella material som möter framtidens behov.