High-accuracy computation of reaction barriers in enzymes

Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schutz, M.; Thiel, S.; Thiel, W.; Werner, H. J.

doi:10.1002/anie.200602711

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High-accuracy computation of reaction barriers in enzymes

Claeyssens, F., Harvey, J. N., Manby, F. R., Mata, R. A., Mulholland, A. J., Ranaghan, K. E., et al. (2006). High-accuracy computation of reaction barriers in enzymes. Angewandte Chemie-International Edition, 45, 6856-6859. doi:10.1002/anie.200602711.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-92F9-9 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-001A-3211-6

Genre: Journal Article

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Creators:
Claeyssens, F.¹, Author
Harvey, J. N.¹, Author
Manby, F. R.¹, Author
Mata, R. A.¹, Author
Mulholland, A. J.¹, Author
Ranaghan, K. E.¹, Author
Schutz, M.¹, Author
Thiel, S.², Author
Thiel, W.², Author
Werner, H. J.¹, Author

Affiliations:
1Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England.; Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany.; Univ Regensburg, Inst Phys & Theoret Chem, D-93040 Regensburg, Germany., ou_persistent22
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590

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Free keywords: ab initio calculations; enzyme catalysis; QM/MM calculations; reaction mechanisms; transition-state theory

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Language(s): eng - English

Dates: Date issued: 2006

Publication Status: Issued

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Rev. Type: Peer

Identifiers: eDoc: 299580
DOI: 10.1002/anie.200602711
ISI: 000241637500016

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Title: Angewandte Chemie-International Edition

Alternative Title : Angew. Chem.-Int. Edit.

Source Genre: Journal

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Pages: - Volume / Issue: 45 Sequence Number: - Start / End Page: 6856 - 6859 Identifier: ISSN: 1433-7851