Thu, 18/05/2017 - 14:00
Campus Saarbrücken, Geb. E2 6, E04

Dr. Jochen Hub
Host: Prof. Dr. Ludger Santen
Department of Molecular Structural Biology, Universität Göttingen

Biomolecular dynamics from simulation and experimental data

I present an overview of our ongoing research, covering various aspects of membrane biophysics up to the interpretation of low-resolution experimental data. The first part of the talk highlights how molecular dynamics (MD) simulations, complemented with free-energy calculations, may reveal the mechanisms and driving forces involved in transitions at biological membranes. Examples cover the energetics of membrane pore formation, lipid-protein interactions, and membrane channels. Second, I present new methods for combining MD simulations with low-resolution scattering data and Bayesian statistics, used to derive protein structures, ensembles, and ultrafast dynamics in solution. Several applications underline that the combination of simulation and experiment yields more detailed and more reliable insight than each of the methods alone.

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