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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Bibliographic Details
Main Authors: Dolenc, Jožica, Oostenbrink, Chris, Koller, Jože, van Gunsteren, Wilfred F.
Format: Artigo
Language:Inglês
Published: Oxford University Press 2005
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC548343/
https://ncbi.nlm.nih.gov/pubmed/15687382
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1093/nar/gki195
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