Dresden 2014 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 5: Protein structure and dynamics I
BP 5.2: Vortrag
Montag, 31. März 2014, 15:15–15:30, ZEU 250
Influence of Antifreeze Proteins on Local Water Structure Dynamics in Presence of Osmolytes — •Anand Narayanan Krishnamoorthy1 and Jens Smiatek2 — 1Institute of Computational Physics, Stuttgart, Germany — 2Institute of Computational Physics, Stuttgart, Germany
Antifreeze proteins are synthesized by various organisms to enable their cells to survive low temperature environments like in the polar regions. These proteins produce a difference between the melting and freezing points of the solutions termed as thermal hysteresis. The main objective of this study is to examine the dynamics of water molecules and hydrogen bonds at the protein-water interface of antifreeze protein using atomistic molecular dynamics simulations. For this work a prototype of AFP (antifreeze protein) from antarctic notothenioids (Ala-Ala-Thr repeats) and a mutant which is not antifreeze active were generated and compared. The hydration dynamics results reveal that the retarded water dynamics in the AFP compared to its mutant could be a possible reason for the antifreeze activity. A considerable change of the hydration dynamics was additionally observed for the AFP in presence of osmolytes. The mechanism of the interaction was investigated by analyzing the preferential binding parameter derived from Kirkwood-Buff integrals.