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