Interfacial Water Arrangement in the Ice-Bound State of an Antifreeze Protein: A Molecular Dynamics Simulation Study

Langmuir : the ACS Journal of Surfaces and Colloids
Uday Sankar Midya, Sanjoy Bandyopadhyay

Abstract

Molecular dynamics (MD) simulations have been carried out to study the heterogeneous ice nucleation on modeled peptide surfaces. Simulations show that large peptide surfaces made by TxT (threonine-x-threonine) motifs with the arrangements of threonine (Thr) residues identical to the periodic arrangements of waters on either the basal or prism plane of ice are capable of ice nucleation. Nucleated ice plane is the (0001) basal plane of hexagonal ice (Ih) or (111) plane of cubic ice (Ic). However, due to predefined simulation cell dimensions, the ice growth is only observed on the surface where the Thr residues are arranged like the water arrangement on the basal plane of ice Ih. The γ-methyl and γ-hydroxyl groups of Thr residue are necessary for such ice formation. From this ice nucleation and growth simulation, the interfacial water arrangement in the ice-bound state of Tenebrio molitor antifreeze protein (TmAFP) has been determined. The interfacial water arrangement in the ice-bound state of TmAFP is characterized by five-membered hydrogen bonded rings, where each of the hydroxyl groups of the Thr residues on the ice-binding surface (IBS) of the protein is a ring member. It is found that the water arrangement at the protein-ice...Continue Reading

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Citations

Jul 11, 2018·Proceedings of the National Academy of Sciences of the United States of America·Arpa HudaitValeria Molinero
Feb 7, 2020·Biophysical Journal·Sarah J Moe, Alessandro Cembran
Mar 18, 2021·Journal of the American Chemical Society·Atanu K Metya, Valeria Molinero
Sep 18, 2018·The Journal of Physical Chemistry. B·Uday Sankar Midya, Sanjoy Bandyopadhyay
Mar 23, 2018·Journal of the American Chemical Society·Arpa HudaitValeria Molinero
Mar 1, 2018·The Journal of Physical Chemistry. B·Uday Sankar Midya, Sanjoy Bandyopadhyay
Dec 26, 2017·ACS Applied Materials & Interfaces·Yifan ZhangJianjun Wang
Oct 30, 2021·Journal of Chemical Information and Modeling·Shaoli CuiWensheng Cai

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