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Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods

The five tautomers of the drug acyclovir (ACV) were determined and optimised at the MP2 and B3LYP quantum chemical levels of theory. The stability of the tautomers was correlated with different parameters. On the most stable tautomer N1 was carried out a comprehensive conformational analysis, and th...

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Detalles Bibliográficos
Autores principales:	Alvarez-Ros, Margarita Clara, Palafox, Mauricio Alcolea
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2014
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4078516/ https://www.ncbi.nlm.nih.gov/pubmed/24915059 http://dx.doi.org/10.3390/ph7060695

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