The visualization and assessment of the quality of non-bonded interactions in molecular modeling application is an important tool in structure-based drug desgin. Often, purely geo-metric criteria are used to score non-bonded interactions (such as hydrogen bonds). Such methods poorly represent the underlying chemistry of the interacting species. In this work, we present techniques based on Extended Hueckel Theory for scoring hydrogen bonds and make some generalizations for halogen bonds and sulfur-oxygen interactions.

Rationalization and visualization of nonbonded interactions

243rd National Meeting (2012)

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