Berlin 2015 – scientific programme
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BP: Fachverband Biologische Physik
BP 17: Posters: Protein structure and dynamics
BP 17.8: Poster
Monday, March 16, 2015, 17:30–19:30, Poster A
Local water dynamics around antifreeze protein residues in the presence of osmolytes: The importance of hydroxyl and disaccharide groups — •anand narayanan krishnamoorthy1, jens smiatek2, and christian holm3 — 1Institute for Computational Physics,University of Stuttgart — 2Institute for Computational Physics,University of Stuttgart — 3Institute for Computational Physics,University of Stuttgart
It is nowadays common knowledge that the antifreeze activity of AFPs is mainly determined by a short -range effect which includes a direct binding in the ice phase. Recently, experimental findings also revealed a long range effect which implies a significant retardation of the water dynamics to facilitate the ice binding process specifically for AFGPs. The aim of the work is to examine the dynamics of water molecules around different antifreeze protein residues by using atomistic molecular dynamics simulations. The analysis of the water hydrogen bond characteristics and the dipolar relaxation times reveals a strong retardation effect of water dynamics around the AFGP prototype. Our numerical results reveal the significant importance of polar units like threonine and dissacharides for the direct binding of water molecules in terms of hydrogen bonds and a significant retardation of water dynamics. In addition, our findings indicate that this effect is even more pronounced in the presence of kosmotropic osmolytes.