Atomistic insights into the inhibition of cysteine proteases: First QM/MM 
calculations clarifying the regiospecificity and the inhibition potency of 
epoxide- and aziridine-based inhibitors

Mladenovic, M.; Junold, K.; Fink, R. F.; Thiel, W.; Schirmeister, T.; Engels, B.

doi:10.1021/jp711287c

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Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors

Mladenovic, M., Junold, K., Fink, R. F., Thiel, W., Schirmeister, T., & Engels, B. (2008). Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors. Journal of Physical Chemistry B, 112, 5458-5469. doi:10.1021/jp711287c.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-9043-2 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-001A-312D-1

Genre: Journal Article

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Creators:
Mladenovic, M.¹, Author
Junold, K.¹, Author
Fink, R. F.¹, Author
Thiel, W.², Author
Schirmeister, T.¹, Author
Engels, B.¹, Author

Affiliations:
1[Mladenovic, Milena; Junold, Konstantin; Fink, Reinhold F.; Engels, Bernd] Univ Würzburg, Inst Organ Chem, D-97074 Würzburg, Germany.; [Schirmeister, Tanja] Univ Würzburg, Inst Pharm & Lebensmittelchem, D-97074 Würzburg, Germany., ou_persistent22
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590

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Language(s): eng - English

Dates: Date issued: 2008

Publication Status: Issued

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Rev. Type: Peer

Identifiers: eDoc: 407451
DOI: 10.1021/jp711287c
ISI: 000255292300028

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Title: Journal of Physical Chemistry B

Alternative Title : J. Phys. Chem. B

Source Genre: Journal

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Pages: - Volume / Issue: 112 Sequence Number: - Start / End Page: 5458 - 5469 Identifier: ISSN: 1520-6106