Monte Carlo and modified Tanford-Kirkwood results for macromolecular electrostatics calculations
Nenhuma Miniatura disponível
Data
2006-05-04
Autores
de Carvalho, S. J.
Ghiotto, RCT
da Silva, FLB
Título da Revista
ISSN da Revista
Título de Volume
Editor
Amer Chemical Soc
Resumo
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-Huckel 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.
Descrição
Palavras-chave
Como citar
Journal of Physical Chemistry B. Washington: Amer Chemical Soc, v. 110, n. 17, p. 8832-8839, 2006.