Open AccessSimulating the XANES of metalloenzymes – a case study
Author(s) -
Mijovilovich Ana,
MeyerKlaucke Wolfram
Publication year - 2003
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049502017296
Subject(s) - xanes , spectroscopy , x ray absorption spectroscopy , carboxylate , chemistry , absorption spectroscopy , computer science , materials science , stereochemistry , physics , optics , quantum mechanics
The analysis of XANES patterns is very indicative for screening samples. Powerful X‐ray absorption spectroscopy data‐analysis programs can simulate these patterns. Here, a case study on two structural motifs is presented: a non‐heme Fe site (2‐His‐1‐carboxylate motif) and the metallo β‐lactamase dinuclear Zn site. Simulations of the edge shapes for different structural models will be compared with experimental results, pointing out limitations and challenges. The influence of single neighbouring atoms in the first and second shell on the resulting XANES pattern is discussed. Insights into catalytic mechanisms and the requirements for future theory development are addressed.