Computational study of differences between antifreeze activity of Type-III AFP from ocean pout and its mutant

Kumari, S and Muthachikavil, AV and Tiwari, JK and Punnathanam, SN (2020) Computational study of differences between antifreeze activity of Type-III AFP from ocean pout and its mutant. In: Langmuir, 36 (9). pp. 2439-2448.

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Abstract

The antifreeze activity of a type III antifreeze protein (AFP) expressed in ocean pout (Zoarces americanus) is compared with that of a specific mutant (T18N) using all-atom molecular dynamics simulations. The antifreeze activity of the mutant is only 10 of the wild-type AFP. The results from this simulation study revealed the following insights into the mechanism of antifreeze action by type-III AFPs. The AFP gets adsorbed to the advancing ice front due to its hydrophobic nature. A part of the hydrophobicity is caused by the presence of clathrate structure of water molecules near the ice-binding surface (IBS). The mutation in the AFP disrupts this structure and thereby reduces the ability of the mutant to adsorb to the ice-water interface leading to the loss of antifreeze activity. The mutation, however, has no effect on the ability of the adsorbed protein to bind to the growing ice phase. The simulations also revealed that all surfaces of the protein can bind to the ice phase, although, the IBS is the preferred surface. © 2020 American Chemical Society.

Item Type:	Journal Article
Publication:	Langmuir
Publisher:	American Chemical Society
Additional Information:	Copyright for this article belongs to American Chemical Society
Keywords:	Hydrophobicity; Molecular dynamics; Molecules; Proteins, Antifreeze activities; Antifreeze protein; Clathrate structure; Computational studies; Hydrophobic nature; Ice binding surfaces; Ice-water interfaces; Molecular dynamics simulations, Ice
Department/Centre:	Division of Mechanical Sciences > Chemical Engineering
Date Deposited:	02 Sep 2020 09:39
Last Modified:	02 Sep 2020 09:39
URI:	http://eprints.iisc.ac.in/id/eprint/64884

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