Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors.
Authors: Lima, C.H.S.; De Alencastro, R.; Kaiser, C.R.; De Souza, M.V.N.; Rodrigues, C.; Albuquerque, M. Source: International Journal of Molecular Sciences (Online), v. 16, p. 23695-23722, 2015. Publisher: Multidisciplinary Digital Publishing Institute (MDPI) Abstract Molecular dynamics (MD) simulations of 12 aqueous systems of the NADH-dependent enoyl-ACP reductase from Mycobacterium tuberculosis (InhA) were carried out for […]
