Site correlations, capacitance, and polarizability from protein protonisation fluctuations

05 November 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


We generalize the Kirkwood-Shumaker theory of protonisation 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.


Charge regulation
Kirkwood-Shumaker interaction
Electrostatics of proteins
Protonisation fluctuations

Supplementary materials

Supporting Information
Supporting materials and methods


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