Grabowsky, Simon; Jayatilaka, Dylan; Fink, Reinhold F.; Schirmeister, Tanja; Engels, Bernd (2013). Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands? Zeitschrift für anorganische und allgemeine Chemie, 639(11), pp. 1905-1921. Wiley-VCH 10.1002/zaac.201200518
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The case of protease inhibitor model compounds incorporating an aziridine or epoxide ring is used to exemplify how application of experimental electron‐density techniques can be used to explain the biological properties of low‐molecular weight enzyme ligands. This is furthermore seen in the light of a comparison of crystal and enzyme environments employing QM/MM computations to elucidate to which extent the properties in the crystal can be used to predict behavior in the biological surrounding.
Item Type: |
Journal Article (Review Article) |
|---|---|
Division/Institute: |
08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
UniBE Contributor: |
Grabowsky, Simon |
Subjects: |
500 Science > 570 Life sciences; biology 500 Science > 540 Chemistry |
ISSN: |
0044-2313 |
Publisher: |
Wiley-VCH |
Language: |
English |
Submitter: |
Simon Grabowsky |
Date Deposited: |
06 Feb 2020 12:02 |
Last Modified: |
05 Dec 2022 15:35 |
Publisher DOI: |
10.1002/zaac.201200518 |
BORIS DOI: |
10.7892/boris.138478 |
URI: |
https://boris.unibe.ch/id/eprint/138478 |
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