- Published 2006 in Journal of chemical theory and computation
DOI:10.1021/ct0600262

Hydrogen bond is an important type of interaction between drug molecules and their receptors. We present here a computational method for accurately predicting the hydrogen-bonding strength for different acceptors with respect to a given donor or vice versa. The method is based on quantum chemistry DFT calculation of the interaction energy between hydrogen… CONTINUE READING

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