Fully Atomistic Molecular Dynamics Simulation of Ice Nucleation Near an Antifreeze Protein.

ABSTRACT: Heterogeneous ice nucleation is a widespread phenomenon in nature. Despite extensive research on ice nucleation near biological antifreeze proteins, a probe for ice nucleation and growth processes at the atomic level is still lacking. Herein, we present simulation evidence of the heterogeneous ice nucleation process on the ice-binding surface (IBS) of the Tenebrio molitor antifreeze protein (TmAFP). Our all-atomistic molecular dynamics simulations reveal detailed steps toward precritical nucleus formation from one-dimensional (1D) channel water to a 2D ice nanolayer and, finally, a 3D ice nucleus. Compared with homogeneous ice nucleation under the same supercooling conditions, the IBS of TmAFP can markedly reduce the critical size of the ice embryo and lower the nucleation free ener

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC11803617 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature