Hydration effects on the electrostatic potential around tuftsin

C. V. Valdeavella, H. D. Blatt, Liqiu Yang, Bernard Pettitt

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The electrostatic potential and component dielectric constants from molecular dynamics (MD) trajectories of tuftsin, a tetrapeptide with the amino acid sequence Thr-Lys-Pro-Arg in water and in saline solution are presented. The results obtained from the analysis of the MD trajectories for the total electrostatic potential at points on a grid using the Ewald technique are compared with the solution to the Poisson-Boltzmann (PB) equation. The latter was solved using several sets of dielectric constant parameters. The effects of structural averaging on the PB results were also considered. Solute conformational mobility in simulations gives rise to an electrostatic potential map around the solute dominated by the solute monopole (or lowest order multipole). The detailed spatial variation of the electrostatic potential on the molecular surface brought about by the compounded effects of the distribution of water and ions close to the peptide, solvent mobility, and solute conformational mobility are not qualitatively reproducible from a reparametrization of the input solute and solvent dielectric constants to the PB equation for a single structure or for structurally averaged PB calculations. Nevertheless, by fitting the PB to the MD electrostatic potential surfaces with the dielectric constants as fitting parameters, we found that the values that give the best fit are the values calculated from the MD trajectories. Implications of using such field calculations on the design of tuftsin peptide analogues are discussed.

Original languageEnglish (US)
Pages (from-to)133-143
Number of pages11
JournalBiopolymers
Volume50
Issue number2
DOIs
StatePublished - 1999
Externally publishedYes

Fingerprint

Tuftsin
Static Electricity
Hydration
Electrostatics
Molecular Dynamics Simulation
Molecular dynamics
Permittivity
Boltzmann equation
Trajectories
Peptides
Water
Surface potential
Sodium Chloride
Amino acids
Amino Acid Sequence
Ions
Amino Acids

Keywords

  • Conformational mobility
  • Dielectric constant
  • Electrostatic potential
  • Ewald sum
  • Hydration
  • Molecular dynamics
  • Poisson-Boltzmann
  • Tuftsin

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)
  • Biochemistry
  • Biophysics

Cite this

Hydration effects on the electrostatic potential around tuftsin. / Valdeavella, C. V.; Blatt, H. D.; Yang, Liqiu; Pettitt, Bernard.

In: Biopolymers, Vol. 50, No. 2, 1999, p. 133-143.

Research output: Contribution to journalArticle

Valdeavella, C. V. ; Blatt, H. D. ; Yang, Liqiu ; Pettitt, Bernard. / Hydration effects on the electrostatic potential around tuftsin. In: Biopolymers. 1999 ; Vol. 50, No. 2. pp. 133-143.
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