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Solvents to Fragments to Drugs: MD Applications in Drug Design

Simulations of molecular dynamics (MD) are playing an increasingly important role in structure-based drug discovery (SBDD). Here we review the use of MD for proteins in aqueous solvation, organic/aqueous mixed solvents (MDmix) and with small ligands, to the classic SBDD problems: Binding mode and bi...

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Detalles Bibliográficos
Autores principales:	Defelipe, Lucas A., Arcon, Juan Pablo, Modenutti, Carlos P., Marti, Marcelo A., Turjanski, Adrián G., Barril, Xavier
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Review
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6321499/ https://www.ncbi.nlm.nih.gov/pubmed/30544890 http://dx.doi.org/10.3390/molecules23123269

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