Title

Contributions of NH···O and CH···O Hydrogen Bonds to the Stability of β-Sheets in Proteins

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry B

Publication Date

2006

Publisher

American Chemical Society

Volume

110

Issue

37

First Page

18670

Last Page

18679

DOI

10.1021/jp063225q

Abstract

Ab initio quantum calculations are applied to both the parallel and the antiparallel arrangements of the β-sheets of proteins. The energies of the NH···O and CH···O hydrogen bonds present in the β-sheet are evaluated separately from one another by appropriate modifications of the model systems. The bond energies of these two sorts of hydrogen bonds are found to be very nearly equal in the parallel β-sheet. The NH···O bonds are stronger than CH···O in the antiparallel geometry but only by a relatively small margin. Moreover, the former NH···O bonds are weakened when placed next to one another, as occurs in the antiparallel β-sheet. As a result, there is little energetic distinction between the NH···O and CH···O bonds in the full antiparallel β-sheet, just as in the parallel structure.

Comments

Originally published by American Chemical Society in the Journal of Physical Chemistry.

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