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...
| Main Authors: | , , , |
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| Format: | Online |
| Language: | English |
| Published: |
Oxford University Press
2005
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC548343/ |