Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins.
- Hainam Do, Robert J Deeth, Nicholas A Besley
- The journal of physical chemistry. B
- 2013
A magnetic and electronic circular dichroism study of azurin, plastocyanin, cucumber basic protein, and nitrite reductase based on time-dependent density functional theory calculations.
- Published 2010 in The journal of physical chemistry. A
Abstract
The excitation, circular dichroism, magnetic circular dichroism (MCD) and electron paramagnetic resonance (EPR) spectra of small models of four blue copper proteins are simulated on the TDDFT/BP86 level. X-Ray diffraction geometries are used for the modeling of the blue copper sites in azurin, plastocyanin, cucumber basic protein, and nitrite reductase… (More)