Published in
Royal Society of Chemistry, Chemical Communications, 63(51), p. 12560-12562
DOI: 10.1039/c5cc03202d
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Simulating the inhibition reaction of Mycobacterium tuberculosisl,d-transpeptidase 2 by carbapenems
Journal article published in 2015 by
José Rogério A. Silva 
,
Thavendran Govender ,
Glenn E. M. Maguire,
Hendrik G. Kruger,
Jerônimo Lameira,
Adrian E. Roitberg,
Cláudio Nahum Alves
,
Thavendran Govender ,
Glenn E. M. Maguire,
Hendrik G. Kruger,
Jerônimo Lameira,
Adrian E. Roitberg,
Cláudio Nahum Alves
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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 molecular features are determined from QM/MM and PMF approaches. The theoretical findings with the new proposed mechanism agree with experimental data.