Electrostatic analysis of charge interactions in proteins

G. P. Tsironis, A. Ciudad, J. M. Sancho

Research output: Contribution to journalArticle

Abstract

We model proteins as continuous electrostatic media immersed in water to investigate charge mediated processes in their interior. We use a Green's function formalism and find analytical expressions for the electrostatic energy in the vicinity of the protein surfaces. We find that due to image charges generated by the protein dielectric medium embedded in water, the effective electrostatic interaction between the two charges in the interior of the protein has an energy larger than the thermal energy. We focus specifically on kinesin to asses the strength of the electrostatic interaction between ATP and ADP molecules. It is known experimentally that ADP expulsion is correlated to ATP kinesin binding while both processes are essential for the kinesin walk. We estimate that the Bjerrum length in the interior of the kinesin dimer protein is of the order of 4 nm and that the pure electrostatic ATP-ADP interaction is of the order of 3-5 kBT.

Original languageEnglish
Pages (from-to)233-241
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume110
Issue number1
DOIs
Publication statusPublished - Jan 2010
Externally publishedYes

Fingerprint

Kinesin
Electrostatics
adenosine diphosphate
Adenosine Diphosphate
electrostatics
adenosine triphosphate
proteins
Adenosine Triphosphate
Coulomb interactions
Proteins
interactions
Water
Thermal energy
Green's function
expulsion
Dimers
Membrane Proteins
thermal energy
water
Green's functions

Keywords

  • ATP-ADP interaction
  • Bjerrum length
  • Charge transfer
  • Kinesin walk
  • Protein electrostatics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics

Cite this

Electrostatic analysis of charge interactions in proteins. / Tsironis, G. P.; Ciudad, A.; Sancho, J. M.

In: International Journal of Quantum Chemistry, Vol. 110, No. 1, 01.2010, p. 233-241.

Research output: Contribution to journalArticle

Tsironis, G. P. ; Ciudad, A. ; Sancho, J. M. / Electrostatic analysis of charge interactions in proteins. In: International Journal of Quantum Chemistry. 2010 ; Vol. 110, No. 1. pp. 233-241.
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