Dipolar susceptibility of protein hydration shells

Salman Seyedi, Dmitry Matyushov

Research output: Contribution to journalArticle

4 Citations (Scopus)

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 1 2018

Fingerprint

Hydration
hydration
Permittivity
permittivity
proteins
magnetic permeability
Proteins
cytochromes
Computer simulation
Cytochromes c
Molecular dynamics
simulation
molecular dynamics
formalism
Temperature
temperature
Water
configurations
water

Keywords

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

ASJC Scopus subject areas

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

Cite this

Dipolar susceptibility of protein hydration shells. / Seyedi, Salman; Matyushov, Dmitry.

In: Chemical Physics Letters, Vol. 713, 01.12.2018, p. 210-214.

Research output: Contribution to journalArticle

@article{8cc230524127440495d04ebe488f4289,
title = "Dipolar susceptibility of protein hydration shells",
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.",
keywords = "Cytochrome, Dielectric constant, Dipolar susceptibility, Hydration shell, Protein",
author = "Salman Seyedi and Dmitry Matyushov",
year = "2018",
month = "12",
day = "1",
doi = "10.1016/j.cplett.2018.10.045",
language = "English (US)",
volume = "713",
pages = "210--214",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

TY - JOUR

T1 - Dipolar susceptibility of protein hydration shells

AU - Seyedi, Salman

AU - Matyushov, Dmitry

PY - 2018/12/1

Y1 - 2018/12/1

N2 - 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.

AB - 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.

KW - Cytochrome

KW - Dielectric constant

KW - Dipolar susceptibility

KW - Hydration shell

KW - Protein

UR - http://www.scopus.com/inward/record.url?scp=85055195381&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85055195381&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2018.10.045

DO - 10.1016/j.cplett.2018.10.045

M3 - Article

AN - SCOPUS:85055195381

VL - 713

SP - 210

EP - 214

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -