Computational Assessment of Modified Antifreeze Glycoproteins on Ice Nucleation

Antifreeze glycoproteins (AFGPs) found in various fish are used by the organisms to prevent freezing. While these compounds have been studied for their ability bind to, and complete crystallization of water, exact mechanisms which AFGPs freezing still undetermined. Therefore, building upon our previous work, this study uses molecular dynamics simulations assess effects hydroxyl group separation distance on AFGP ice nucleation activity. Water droplet showed that modified structures containing distances smaller than ~3.0 Å lost crystallization. Furthermore, 7.327 6.160 was correlated with a promotion nucleation, as demonstrated changes energy system. This supports notion distance, therefore, geometry characteristics between groups located saccharide play key role inhibition properties compounds.