Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA.

ABSTRACT: DNA is the target of chemical compounds (drugs, pollutants, photosensitizers, etc.), which bind through non-covalent interactions. Depending on their structure and their chemical properties, DNA binders can associate to the minor or to the major groove of double-stranded DNA. They can also intercalate between two adjacent base pairs, or even replace one or two base pairs within the DNA double helix. The subsequent biological effects are strongly dependent on the architecture of the binding motif. Discriminating between the different binding patterns is of paramount importance to predict and rationalize the effect of a given compound on DNA. The structural characterization of DNA complexes remains, however, cumbersome at the experimental level. In this contribution, we employed all-atom mol

SUBMITTER: Zhang H 

PROVIDER: S-EPMC6017086 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature