Document Type
Article
Publication Date
2002
Abstract
X-ray absorption fine structure (XAFS) spectroscopy is one of the few direct probes of the structure of metalloprotein binding that is equally applicable to proteins in crystals, solutions, and membranes. Despite considerable progress in the calculation of the photoelectron scattering aspects of XAFS, calculation of the vibrational aspects has lagged because of the difficulty of the calculations. We report here initial results that express single- and multiple-scattering Debye-Waller factors as polynomial functions of first shell radial distance for metal-peptide complexes, enabling quantitatively accurate full multiple-scattering XAFS data analysis of active sites of unknown structure at arbitrary temperatures without the use of ad hoc assumptions.
Recommended Citation
Dimakis, Nicholas, and Grant Bunker. “Group-Fitted Ab Initio Single- and Multiple-Scattering EXAFS Debye-Waller Factors.” Physical Review B, vol. 65, no. 20, May 2002, p. 201103. DOI.org (Crossref), doi:10.1103/PhysRevB.65.201103.
Publication Title
Physical Review B
DOI
10.1103/PhysRevB.65.201103
Comments
©2002 American Physical Society. Original published version available at https://doi.org/10.1103/PhysRevB.65.201103