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Molecular Dynamics Study of the Interactions of Ice Inhibitors on the Ice {001} Surface

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Department of Chemical Engineering, Polytechnic University, 6 Metrotech Center, Brooklyn, New York 11201, and Department of Chemical Engineering, Illinois Institute of Technology, 3301 South Dearborn Street, Chicago, Illinois 60616
Cite this: Langmuir 2004, 20, 13, 5353–5357
Publication Date (Web):May 20, 2004
https://doi.org/10.1021/la0344377
Copyright © 2004 American Chemical Society

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    Abstract

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    The interactions of antifreeze protein (AFP) type I, antifreeze glycoproteins, polyvinyl pyrrolidone (PVP), and various amino acids with ice are investigated using Cerius2, a molecular modelling tool. Binding energies of these additives to a major ice crystal face {001} are computed. Binding energy comparison of threonine molecules (by themselves) and as threonine residues within AFP type I demonstrate their role in improving AFP's binding ability to the ice crystal face. The shifts in onset points of ice crystallization with AFP type I, PVP, and amino acids are measured using differential scanning calorimetry. These values when correlated with their respective binding energies reveal a direct proportionality and demonstrate AFP's effectiveness in inhibiting growth and nucleation of ice, over amino acids.

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     Polytechnic University. Current address:  Dr. Reddy's Labs, Bulk Actives Unit II, Bollaram, Hyderabad 502 325, India.

     Illinois Institute of Technology.

    §

     Current address:  Glaxo Wellcome Manufacturing Pte, Ltd., 1 Pioneer Sector 1, Singapore 628413, Singapore.

    *

     To whom correspondence should be addressed. Tel.:  +1 312 567 3163. Fax:  +1 312 567 5205. E-mail:  [email protected].

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