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Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

Charge regulation in biomolecular solution.

Author

  • Mikael Lund
  • Bo Jönsson

Summary, in English

Proteins and other biomolecules contain acidic and basic titratable groups that give rise to intricate charge distributions and control electrostatic interactions. 'Charge regulation' concerns how the proton equilibria of these sites are perturbed when approached by alien molecular matter such as other proteins, surfaces and membranes, DNA, polyelectrolytes etc. Importantly, this perturbation generates a charge response that leads to attractive intermolecular interactions that can be conveniently described by a single molecular property - the charge capacitance. The capacitance quantifies molecular charge fluctuations, i.e. it is the variance of the mean charge and is an intrinsic property on par with the net charge and the dipole moment. It directly enters the free energy expression for intermolecular interactions and can be obtained experimentally from the derivative of the titration curve or theoretically from simulations. In this review, we focus on the capacitance concept as a predictive parameter for charge regulation and demonstrate how it can be used to estimate the interaction of a protein with other proteins, polyelectrolytes, membranes as well as with ligands.

Department/s

  • Computational Chemistry
  • eSSENCE: The e-Science Collaboration

Publishing year

2013

Language

English

Pages

265-281

Publication/Series

Quarterly Reviews of Biophysics

Volume

46

Issue

3

Document type

Journal article review

Publisher

Cambridge University Press

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1469-8994