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

Emilio Lence, Marc W. van der Kamp, Concepción González-Bello, Adrian J. Mulholland
2018 Organic and biomolecular chemistry  
Multiscale simulations pinpoint specific interactions responsible for differences in stabilization of key reacting species in two recognized targets for antibiotic development.
doi:10.1039/c8ob00066b pmid:29767194 fatcat:7vriamfy7zdhjpbbcacnalmoly