MoLife Research Seminar: Dr. Jochen Hub

Title of the talk:

Energetics and mechanisms of membrane transport from molecular dynamics simulations

Molecular dynamics (MD) simulations are a powerful tool for obtaining atomistic and energetic insight into the mechanisms involved in membrane transport. I will present two recent computational studies related to membrane transport. First, we have combined MD simulations with QM/MM and pKa calculations, with the aim to derive the mechanism of anion permeation across formate-nitrite-transporters (FNTs). Second, we investigate the influence of membrane-active peptides on the free energies of pore formation in lipid membranes.

Further information:  Dr. Jochen Hub,  Computational Molecular Biophysics Group, Georg-August-Universität Göttingen