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Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations
- Source :
- Phys. Rev. B 82, 020101(R) (2010)
- Publication Year :
- 2010
-
Abstract
- We present a comparison between Fe K-edge x-ray absorption spectra of carbonmonoxy-myoglobin and its simulation based on density-functional theory determination of the structure and vibrations and spectral simulation with multiple-scattering theory. An excellent comparison is obtained for the main part of the molecular structure without any structural fitting parameters. The geometry of the CO ligand is reliably determined using a synergic approach to data analysis. The methodology underlying this approach is expected to be especially useful in similar situations in which high-resolution data for structure and vibrations are available.<br />Comment: 13 pages, 3 figures
- Subjects :
- Condensed Matter - Soft Condensed Matter
Quantitative Biology - Biomolecules
Subjects
Details
- Database :
- arXiv
- Journal :
- Phys. Rev. B 82, 020101(R) (2010)
- Publication Type :
- Report
- Accession number :
- edsarx.1008.0567
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevB.82.020101