Density-Functional and Electrostatic Calculations for a Model of a Manganese Superoxide Dismutase Active Site in Aqueous Solution

Autor:	Cindy L. Fisher, Louis Noodleman, Jian Li, Jun-Liang Chen, Donald Bashford
Rok vydání:	1996
Předmět:	Aqueous solution Inorganic chemistry General Engineering chemistry.chemical_element Manganese Electronic structure Crystal structure Redox Ion Solvent chemistry.chemical_compound chemistry Hydroxide Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry. 100:13498-13505
ISSN:	1541-5740 0022-3654
DOI:	10.1021/jp960713x
Popis:	We have calculated the redox potential for a solvated manganese superoxide dismutase active-site model by immersing the solute described quantum mechanically into a continuum dielectric representation of an aqueous environment. Active-site models containing 37 or 38 atoms representing the side chains of the 5 ligands3 histidine residues, 1 aspartate, and 1 hydroxide or water moleculeand the manganese ion were constructed from X-ray crystal structure coordinates. The electronic structure of the active-site model was determined quantum mechanically using density-functional methods. The resultant ESP molecular charge distribution was then used to compute the reaction field potential between the active-site model and aqueous solvent by finite difference solutions to the Poisson−Boltzmann equation. This aqueous system was then coupled back into the molecular Hamiltonian and the process iterated to self-consistency. Electron-relaxation effects in the redox process were assessed and found to be important in the ...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4c75e7c4465db35fce9ef5c99b6280fb https://doi.org/10.1021/jp960713x Zobrazit plný text záznamu