Protein-water dynamics in antifreeze protein III activity

Yao Xu, Alexander Bäumer, Konrad Meister, Connor G. Bischak, Arthur L. DeVries, David M. Leitner, Martina Havenith

Research output: Contribution to journalArticlepeer-review

Abstract

We combine Terahertz absorption spectroscopy (THz) and molecular dynamics (MD) simulations to investigate the underlying molecular mechanism for the antifreeze activity of one class of antifreeze protein, antifreeze protein type III (AFP-III) with a focus on the collective water hydrogen bond dynamics near the protein. After summarizing our previous work on AFPs, we present a new investigation of the effects of cosolutes on protein antifreeze activity by adding sodium citrate to the protein solution of AFP-III. Our results reveal that for AFP-III, unlike some other AFPs, the addition of the osmolyte sodium citrate does not affect the hydrogen bond dynamics at the protein surface significantly, as indicated by concentration dependent THz measurements. The present data, in combination with our previous THz measurements and molecular simulations, confirm that while long-range solvent perturbation is a necessary condition for the antifreeze activity of AFP-III, the local binding affinity determines the size of the hysteresis.

Original languageEnglish (US)
Pages (from-to)1-6
Number of pages6
JournalChemical Physics Letters
Volume647
DOIs
StatePublished - Mar 2016

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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