Non-covalent interactions are very important in protein-ligand systems. Of these, halogen bonding has received increased attention lately. Our team has used computational techniques to determine ideal bond lengths and angles of halogenated ligands within an active protein site. The computational results provided evidence for this suspicion as some halogenated systems had a majority of their bond angles occurring within a short range. This information allowed us to extract partial-bond energy information that can be used during the assessment of a potential drug candidate.

Approximation of halogen bond strengths

248th National Meeting (2014)

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