| Abstract: | Standard ab initio quantum chemical computations are quite effective in throwing light on binding features of biomolecules, in particular, hydrogen bonds. This is illustrated by a brief survey of recent work, including some interesting preliminary results on dipeptides, tripeptides, and tetrapeptides. Differential-energy maps for analyzing results are presented and discussed. Basic theoretical questions, such as the significance of minimal-basis calculations and localization on a subsection of a macromolecule, are also discussed. |
