10.1021/jp5119713.s001
Guido Todde
Guido
Todde
Sven Hovmöller
Sven
Hovmöller
Aatto Laaksonen
Aatto
Laaksonen
Influence
of Antifreeze Proteins on the Ice/Water
Interface
American Chemical Society
2015
interface thickness
ice planes
snow flea
protein
hysteresis activity
simulation box
diffusion profiles
Antifreeze Proteins
AFPs properties
water molecules
ice surface
dynamics simulations
hydrogen bonds
interface width
2015-02-26 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Influence_of_Antifreeze_Proteins_on_the_Ice_Water_Interface/2192263
Antifreeze proteins (AFP) are responsible
for the survival of several
species, ranging from bacteria to fish, that encounter subzero temperatures
in their living environment. AFPs have been divided into two main
families, moderately and hyperactive, depending on their thermal hysteresis
activity. We have studied one protein from both families, the AFP
from the snow flea (sfAFP) and from the winter flounder (wfAFP), which
belong to the hyperactive and moderately active family, respectively.
On the basis of molecular dynamics simulations, we have estimated
the thickness of the water/ice interface for systems both with and
without the AFPs attached onto the ice surface. The calculation of
the diffusion profiles along the simulation box allowed us to measure
the interface width for different ice planes. The obtained widths
clearly show a different influence of the two AFPs on the ice/water
interface. The different impact of the AFPs here studied on the interface
thickness can be related to two AFPs properties: the protein hydrophobic
surface and the number of hydrogen bonds that the two AFPs faces form
with water molecules.