Modelling of short synthetic antifreeze peptides: Insights into ice-pinning mechanism

Abstract

Organisms living in icy environments produce antifreeze proteins to control ice growth and recrystallization. It has been proposed that these molecules pin the surface of ice crystals, thus inducing the formation of a curved surface that arrests crystal growth. Such proteins are very appealing for many potential applications in food industry, material science and cryoconservation of organs and tissues. Unfortunately, their structural complexity has seriously hampered their practical use, while efficient and accessible synthetic analogues are highly desirable. In this paper, we used molecular dynamics based techniques to model the interaction of three short antifreeze synthetic peptides with an ice surface. The employed protocols succeeded in reproducing the ice pinning action of antifreeze peptides and the consequent ice growth arrest, as well as in distinguishing between antifreeze and control peptides, for which no such effect was observed. Principal components analysis of peptides trajectories in different simulation settings permitted to highlight the main structural features associated to antifreeze activity. Modeling results are highly correlated with experimentally measured properties, and insights on ice-peptide interactions and on conformational patterns favoring antifreeze activity will prompt the design of new and improved antifreeze peptides.

Effect of antifreeze proteins on the freeze-thaw cycle of foods: fundamentals, mechanisms of action, current challenges and recommendations for future work

“…After adsorption, it was determined that, any surface of AFPs can bind to ice by hydrogen bonds. Similar results were shown experimentally and by simulation in the study by Gandini et al. (2020) .…”

The drip loss inhibitory mechanism of nanowarming in jumbo squid (Dosidicus gigas) mantles: protein structure and molecular dynamics simulation

“…As the simulation process continued, it can be clearly observed that the MNPs tend to become concentrated close to the ice crystal surface gradually after the magnetic field was added, and the combination of MNPs and ice crystals could destroy the ice crystal surface. The crystal growth was found to be significantly affected by the crystal interface structure 37 . The addition of MNPs was observed to destroy the interfacial structure of the ice crystal crystals and the symmetry of the crystal planes, which caused significant steric hindrance to the docking of free water molecules and made the ice crystal growth more difficult.…”

“…The crystal growth was found to be significantly affected by the crystal interface structure. 37 The addition of MNPs was observed to destroy the interfacial structure of the ice crystal crystals and the symmetry of the crystal planes, which caused significant steric hindrance to the docking of free water molecules and made the ice crystal growth more difficult. A number of previous studies have shown that the growth rate of ice crystals containing nanoparticles was lower than that of the pure water, thereby indicating that the nanoparticles near the interface can effectively hinder the growth of ice crystals.…”