Site Correlations, Capacitance, and Polarizability From Protein Protonation Fluctuations

J Phys Chem B. 2021 Nov 25;125(46):12902-12908. doi: 10.1021/acs.jpcb.1c08200. Epub 2021 Nov 16.

Abstract

We generalize the Kirkwood-Shumaker theory of protonation fluctuation for an anisotropic distribution of dissociable charges on a globular protein. The fluctuations of the total charge and the total dipole moment, in contrast to their average values, depend on the same proton occupancy correlator, thus exhibiting a similar dependence also on the solution pH. This has important consequences for the Kirkwood-Shumaker interaction and its dependence on the bathing solution conditions.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Electric Capacitance
  • Proteins*
  • Protons*

Substances

  • Proteins
  • Protons