Some recent developments in the quantum theory of hydrogen bonding and other effects in proteins

✍ Scribed by David Peters; Jane Peters

• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 499 KB
• Volume: 19
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560190621

✦ Synopsis

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.