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Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site

Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG)·d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the...

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Detalles Bibliográficos
Autores principales:	Dolenc, Jožica, Oostenbrink, Chris, Koller, Jože, van Gunsteren, Wilfred F.
Formato:	Texto
Lenguaje:	English
Publicado:	Oxford University Press 2005
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC548343/ https://www.ncbi.nlm.nih.gov/pubmed/15687382 http://dx.doi.org/10.1093/nar/gki195

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