Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors

Molecular dynamics (MD) simulations of 12 aqueous systems of the NADH-dependent enoyl-ACP reductase from Mycobacterium tuberculosis (InhA) were carried out for up to 20–40 ns using the GROMACS 4.5 package. Simulations of the holoenzyme, holoenzyme-substrate, and 10 holoenzyme-inhibitor complexes wer...

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Detalles Bibliográficos
Autores principales: da Silva Lima, Camilo Henrique, de Alencastro, Ricardo Bicca, Kaiser, Carlos Roland, de Souza, Marcus Vinícius Nora, Rodrigues, Carlos Rangel, Albuquerque, Magaly Girão
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4632722/
https://www.ncbi.nlm.nih.gov/pubmed/26457706
http://dx.doi.org/10.3390/ijms161023695

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4632722/
https://www.ncbi.nlm.nih.gov/pubmed/26457706
http://dx.doi.org/10.3390/ijms161023695

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