Water structure and dynamics in the hydration layer of a type III anti-freeze protein

Physical Chemistry Chemical Physics : PCCP
Z Faidon BrotzakisPeter Bolhuis

Abstract

We report on a molecular dynamics study on the relation between the structure and the orientational (and hydrogen bond) dynamics of hydration water around the ocean pout AFP III anti-freeze protein. We find evidence for an increasing tetrahedral structure from the area opposite to the ice binding site (IBS) towards the protein IBS, with the strongest signal of tetrahedral structure around the THR-18 residue of the IBS. The tetrahedral structural parameter mostly positively correlates with increased reorientation decay times. Interestingly, for several key (polar) residues that are not part of the IBS but are in its vicinity, we observe a decrease of the reorientation time with increasing tetrahedral structure. A similar anti-correlation is observed for the hydrogen-bonded water molecules. These effects are enhanced at a lower temperature. We interpret these results in terms of the structure-making and structure-breaking residues. Moreover, we investigate the tetrahedral structure and dynamics of waters at a partially dehydrated IBS, and for the protein adsorbed at the air-water interface. We find that the mutation changes the preferred protein orientation upon adsorption at an air-water interface. These results are in agreement...Continue Reading

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Citations

Sep 28, 2018·Physical Chemistry Chemical Physics : PCCP·Dominique VerreaultTobias Weidner
Oct 20, 2019·International Journal of Molecular Sciences·Romà Surís-Valls, Ilja K Voets
Oct 22, 2018·The Journal of Chemical Physics·Ritabrata DuttaAntonietta Mira
Nov 11, 2019·The Journal of Chemical Physics·Z Faidon Brotzakis, Peter G Bolhuis
Sep 7, 2020·The Journal of Chemical Physics·Valentino BiancoCarlos Vega
Aug 28, 2019·Physical Chemistry Chemical Physics : PCCP·Sandipan Chakraborty, Biman Jana
Feb 5, 2019·The Journal of Physical Chemistry. B·Z F Brotzakis, P G Bolhuis
Jul 10, 2019·The Journal of Physical Chemistry. B·Laura Zanetti-PolziIsabella Daidone
Feb 19, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Surbhi KumariSudeep N Punnathanam

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Methods Mentioned

BETA
X-ray
infrared
NMR

Software Mentioned

SPC
Gromacs

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