Modeling of Biomolecular Systems Interactions, Dynamics, and Allostery: Bridging Experiments and Computations - September 10-14, 2014, Istanbul, Turkey

Modeling of Biomolecular Systems Interactions, Dynamics, and Allostery Poster Session I

16-POS Board 16 Energetics of Single- and Multi-Ion Permeation in Sodium and Calcium Channels Murat Çavus 1 , Turgut Bastug 2 , Serdar Kuyucak 3 . 2 TOBB University of Economics and Technology, Ankara, Turkey, 1 Bozok University, Yozgat, Turkey, 3 Sydney University, NSW, Australia. Recent determination of the molecular structures of voltage gated NavAB and CavAB channels from x-ray crystallography has led to a renewed interest in these ion channels. The pore architecture of them suggests a conduction pathway involving transitions between two main states with one or two hydrated Na + /Ca 2+ ions bound in the selectivity filter. Molecular dynamics methods are the only physically valid methods for studying the structure function relations in ion channels. Applications of these methods to sodium and calcium channels are presented, which illustrate the multi-ion nature of the permeation mechanism in selective biological channels.

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