Comparison of Computational Methods to Model DNA Minor Groove Binders

Abstract

There has been a profound interest in designing small molecules that interact in sequence-selective fashion with DNA minor grooves. However, most in silico approaches have not been parametrized for DNA ligand interaction. In this regard, a systematic computational analysis of 57 available PDB structures of noncovalent DNA minor groove binders has been… (More)
DOI: 10.1021/ci100474n

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