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Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry

Ryde, Ulf LU (2007) In Dalton Transactions p.607-625
Abstract
The use of molecular mechanics calculations to supplement experimental data in standard X-ray crystallography and NMR refinements is discussed and it is shown that structures can be locally improved by the use of quantum chemical calculations. Such calculations can also be used to interpret the structures, e. g. to decide the protonation state of metal-bound ligands. They have shown that metal sites in crystal structures are frequently photoreduced or disordered, which makes the interpretation of the structures hard. Similar methods can be used for EXAFS refinements to obtain a full atomic structure, rather than a set of metal - ligand distances.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Dalton Transactions
issue
6
pages
607 - 625
publisher
Royal Society of Chemistry
external identifiers
  • wos:000243888700001
  • scopus:33846797895
ISSN
1477-9234
DOI
10.1039/b614448a
language
English
LU publication?
yes
id
a6d287a4-0f0f-49b2-8c37-526fe6e10223 (old id 676355)
date added to LUP
2007-12-21 14:02:57
date last changed
2017-08-27 04:21:28
@article{a6d287a4-0f0f-49b2-8c37-526fe6e10223,
  abstract     = {The use of molecular mechanics calculations to supplement experimental data in standard X-ray crystallography and NMR refinements is discussed and it is shown that structures can be locally improved by the use of quantum chemical calculations. Such calculations can also be used to interpret the structures, e. g. to decide the protonation state of metal-bound ligands. They have shown that metal sites in crystal structures are frequently photoreduced or disordered, which makes the interpretation of the structures hard. Similar methods can be used for EXAFS refinements to obtain a full atomic structure, rather than a set of metal - ligand distances.},
  author       = {Ryde, Ulf},
  issn         = {1477-9234},
  language     = {eng},
  number       = {6},
  pages        = {607--625},
  publisher    = {Royal Society of Chemistry},
  series       = {Dalton Transactions},
  title        = {Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry},
  url          = {http://dx.doi.org/10.1039/b614448a},
  year         = {2007},
}