Balance between hydration enthalpy and entropy is important for ice binding surfaces in Antifreeze Proteins

Antifreeze Proteins (AFPs) inhibit the growth of an ice crystal by binding to it. The detailed binding mechanism is, however, still not fully understood. We investigated three AFPs using Molecular Dynamics simulations in combination with Grid Inhomogeneous Solvation Theory, exploring their hydration...

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Veröffentlicht in:Sci Rep
Hauptverfasser: Schauperl, Michael, Podewitz, Maren, Ortner, Teresa S., Waibl, Franz, Thoeny, Alexander, Loerting, Thomas, Liedl, Klaus R.
Format: Artigo
Sprache:Inglês
Veröffentlicht: Nature Publishing Group UK 2017
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Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5605524/
https://ncbi.nlm.nih.gov/pubmed/28928396
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-11982-8
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