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Charge regulation in biomolecular solution

Published online by Cambridge University Press:  23 July 2013

Mikael Lund  and
Bo Jönsson
Mikael Lund*
Affiliation:
Department of Theoretical Chemistry, Lund University, PO Box 124, SE-22100, Lund, Sweden
Bo Jönsson
Affiliation:
Department of Theoretical Chemistry, Lund University, PO Box 124, SE-22100, Lund, Sweden
*
*Author for correspondence: Mikael Lund, Department of Theoretical Chemistry, Lund University, PO Box 124, SE-22100, Lund, Sweden. Tel: +46 46 222 3167; Fax: +46 46 222 8648; E-mail: mikael.lund@teokem.lu.se
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Abstract

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.

Type
Review Article
Information
Quarterly Reviews of Biophysics , Volume 46 , Issue 3 , August 2013 , pp. 265 - 281
Copyright
Copyright © Cambridge University Press 2013 

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