Dipolar susceptibility of protein hydration shells

Salman Seyedi, Dmitry Matyushov

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

We present a formalism for the calculation of interfacial dielectric constant of hydration shells of proteins from configurations produced by atomistic numerical simulations. The theoretical approach is applied to classical molecular dynamics simulations of hydrated cytochrome c protein in the range of temperatures from 280 to 330 K. The interfacial dielectric constant was found to be equal to 2–4 depending on temperature. This dielectric constant reflects constraints imposed by the protein on the hydration waters and their low ability to polarize in response to an external field.

Original languageEnglish (US)
Pages (from-to)210-214
Number of pages5
JournalChemical Physics Letters
Volume713
DOIs
StatePublished - Dec 2018

Keywords

  • Cytochrome
  • Dielectric constant
  • Dipolar susceptibility
  • Hydration shell
  • Protein

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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