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Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

2-[N-(carboxymethyl)anilino] acetic acid (PIDAA) molecule has been spectroscopically characterized and computationally investigated for its fundamental reactive properties by a combination of density functional theory (DFT) calculations, molecular dynamics (MD) simulations and molecular docking proc...

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Detalles Bibliográficos
Autores principales:	Abraham, Christina Susan, Muthu, S., Prasana, Johanan Christian, Armaković, Stevan, Armaković, Sanja J., Rizwana B., Fathima, Geoffrey, Ben, David R., Host Antony
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier B.V. 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7108230/ https://www.ncbi.nlm.nih.gov/pubmed/31176999 http://dx.doi.org/10.1016/j.saa.2019.117188

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