Seminario: Permeation mechanisms across biological membranes

Lunedì 18 febbraio 2013 ore 15.00, Edificio Fisica, Aula Seminari S3

Relatore: Bert L. de Groot (Computational biomolecular dynamics group, Max Planck Institute for Biophysical Chemistry, Göttingen, Germany)

Abstract: Specialized channels allow the efficient and selective release and uptake of water, ions and nutrients by biological cells to allow a well-controlled concentration balance under a wide variety of external conditions. Understanding the molecular determinants of permeation is a prerequisite not only for the successful development of medication for imbalance-related disorders, but also for the design of nanofluidic devices. Molecular dynamics simulations provide an atomistic view of both the dynamics and energetics of individual permeation events through molecular channels. Extensive data of permeation studies on water and ion channels will be presented that allow the determination of the molecular basis of permeation pathways, efficiency and selectivity. In addition, putative binding mechanisms of small molecule aquaporin inhibitors will be presented.

Jochen S. Hub and Bert L. de Groot. "Mechanism of selectivity in aquaporins and aquaglyceroporins." Proc. Nat. Acad. Sci. 105:1198-1203 (2008).
Carsten Kutzner, Helmut Grubmüller, Bert L. de Groot, Ulrich Zachariae. Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and Selectivity in Atomistic Detail. Biophys. J. 101: 809-817 (2011).
Ulrich Zachariae, Robert Schneider, Rodolfo Briones, Zrinka Gattin, Jean-Philippe Demers, Karin Giller, Elke Maier, Markus Zweckstetter, Christian Griesinger, Stefan Becker, Roland Benz, Bert L. de Groot, and Adam Lange. Beta-barrel mobility underlies closure of the voltage-dependent anion channel. Structure. 20:1540-1549 (2012).
Daniel Seeliger, Cinta Zapater, Dawid Krenc, Rose Haddoub, Sabine Flitsch, Eric Beitz, Joan Cerda and Bert L. de Groot. Discovery of Novel Human Aquaporin-1 Blockers. ACS Chem. Biol. 8:249-256 (2013).

Ospiti: C.A. Bortolotti & S. Corni.

[Ultimo aggiornamento: 07/02/2013 19:57:00]