| Literature DB >> 26153571 |
José Rogério A Silva1, Thavendran Govender, Glenn E M Maguire, Hendrik G Kruger, Jerônimo Lameira, Adrian E Roitberg, Cláudio Nahum Alves.
Abstract
A theoretical free energy study describes the inactivation of a new tuberculosis target, the l,d-transpeptidase 2 enzyme. A new reaction mechanism of two carbapenem inhibitors is proposed and their molecular features are determined using QM/MM and PMF approaches. The theoretical findings with the new proposed mechanism agree in principle with the experimental data.Entities:
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Year: 2015 PMID： 26153571 DOI： 10.1039/c5cc03202d
Source DB: PubMed Journal: Chem Commun (Camb) ISSN： 1359-7345 Impact factor: 6.222