Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/676355
- author
- Ryde, Ulf LU
- organization
- publishing date
- 2007
- 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
- pmid:17268593
- ISSN
- 1477-9234
- DOI
- 10.1039/b614448a
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- a6d287a4-0f0f-49b2-8c37-526fe6e10223 (old id 676355)
- date added to LUP
- 2016-04-01 12:29:34
- date last changed
- 2023-01-24 02:30:24
@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 = {{https://lup.lub.lu.se/search/files/135494034/94_dalton.pdf}}, doi = {{10.1039/b614448a}}, year = {{2007}}, }