Ferroelectric hydration shells around proteins: Electrostatics of the protein-water interface

David N. Lebard, Dmitry Matyushov

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Numerical simulations of hydrated proteins show that protein hydration shells are polarized into a ferroelectric layer with large values of the average dipole moment magnitude and the dipole moment variance. The emergence of the new polarized mesophase dramatically alters the statistics of electrostatic fluctuations at the protein-water interface. The linear response relation between the average electrostatic potential and its variance breaks down, with the breadth of the electrostatic fluctuations far exceeding the expectations of the linear response theories. The dynamics of these non-Gaussian electrostatic fluctuations are dominated by a slow (≲1 ns) component that freezes in at the temperature of the dynamical transition of proteins. The ferroelectric shell propagates 3-5 water diameters into the bulk.

Original languageEnglish (US)
Pages (from-to)9246-9258
Number of pages13
JournalJournal of Physical Chemistry B
Volume114
Issue number28
DOIs
StatePublished - Jul 22 2010

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Hydration
Interfaces (computer)
Ferroelectric materials
hydration
Electrostatics
electrostatics
proteins
Proteins
Water
Dipole moment
water
dipole moments
breakdown
Statistics
statistics
Computer simulation
simulation
Temperature
temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Ferroelectric hydration shells around proteins : Electrostatics of the protein-water interface. / Lebard, David N.; Matyushov, Dmitry.

In: Journal of Physical Chemistry B, Vol. 114, No. 28, 22.07.2010, p. 9246-9258.

Research output: Contribution to journalArticle

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