Title: QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes

Authors (4): E. Lence, M. W. van der Kamp, C. González-Bello, A. J. Mulholland

Themes: Biocatalysis (2018)

DOI: 10.1039/c8ob00066b

Citations: 20

Pub type: article-journal

Publisher: Royal Society of Chemistry (RSC)

Issue: 24

License: http://creativecommons.org/licenses/by/3.0/

Publication date(s): 2018 (online)

Pages: 4443-4455

Volume: 16 Issue: 24

Journal: Organic & Biomolecular Chemistry

Link: http://pubs.rsc.org/en/content/articlepdf/2018/OB/C8OB00066B

URL: http://dx.doi.org/10.1039/C8OB00066B

Multiscale simulations pinpoint specific interactions responsible for differences in stabilization of key reacting species in two recognized targets for antibiotic development.

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c8ob00066b1.pdf Supl. data for QM/MM simulations identify the determinants of catalytic ... 2018