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Influence of antifreeze proteins on local waters structure dynamics in presence of osmolytes

Krishnamoorthy A. N.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2013

Vol.17, No 1-2

5--42

Antifreeze proteins are synthesized by various organisms to enable their cells to survive subzero environment in the arctic and polar regions. These proteins produce a difference between the melting and freezing points 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 using GROMACS. 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 using PRODRG server. The hydration dynamics results revealed that the retarded water dynamics in the AFP compared to its mutant was responsible for the antifreeze activity. Furthermore a considerable increase in antifreeze activity were observed for the AFP in presence of osmolytes. The mechanism of action were tested using preferential binding parameter derived from Kirkwood-Buff integerals.