Computational simulations on the fish-type-II antifreeze protein-ice-solvent system

Abstract

Based on the computational simulation with the vacuum environment for the fish-type-II antifreeze protein-ice-solvent (water) system, the multi-complex system of the antifreeze protein-ice-water has been constructed and calculated. We have studied the interaction of such protein-ice system with water solvent through the dynamics simulation with 350 ps. By employing the Molecular Dynamics simulation and semi-empirical method calculation, we have further investigated the interface properties of the antifreeze protein and ice crystal combined system. Consequently, a water solvent affects significantly the properties of this combined system.

Keywords

fish-type-II antifreeze protein-ice-water, molecular dynamics simulation, solvent