Monte Carlo and modified Tanford-Kirkwood results for macromolecular electrostatics calculations

The Journal of Physical Chemistry. B
Sidney Jurado de CarvalhoF L Da Silva

Abstract

The understanding of electrostatic interactions is an essential aspect of the complex correlation between structure and function of biological macromolecules. It is also important in protein engineering and design. Theoretical studies of such interactions are predominantly done within the framework of Debye-Hückel theory. A classical example is the Tanford-Kirkwood (TK) model. Besides other limitations, this model assumes an infinitesimally small macromolecule concentration. By comparison to Monte Carlo (MC) simulations, it is shown that TK predictions for the shifts in ion binding constants upon addition of salt become less reliable even at moderately macromolecular concentrations. A simple modification based on colloidal literature is suggested to the TK scheme. The modified TK models suggested here satisfactorily predict MC and experimental shifts in the calcium binding constant as a function of protein concentration for the calbindin D(9k) mutant and calmodulin.

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Citations

Apr 6, 2017·Journal of Chemical Theory and Computation·Fernando Luís Barroso da Silva, Donal MacKernan
Jan 23, 2017·The Journal of Chemical Physics·Fernando Luís Barroso da SilvaSamuela Pasquali
Jun 24, 2020·Journal of the Royal Society, Interface·Daniel L Z CaetanoAndrey G Cherstvy
Sep 19, 2017·Biophysics Reviews·Fernando Luís Barroso daSilva, Luis Gustavo Dias
May 9, 2019·Interface Focus·S PasqualiF L Barroso da Silva
Apr 16, 2009·The Journal of Physical Chemistry. B·Sidney Jurado de CarvalhoFernando Luís Barroso da Silva
May 7, 2019·Journal of Chemical Theory and Computation·Fernando Luís Barroso da SilvaPhilippe Derreumaux
Nov 26, 2021·Physical Chemistry Chemical Physics : PCCP·Daniel L Z CaetanoSidney J de Carvalho

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