Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 107, Issue 6, Pages 1432-1437Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp026848m
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We studied the energetics of finite and infinite polyalanine chains in the alpha-helical and extended structure by employing density-functional theory. On the basis of these results we extracted the energy of hydrogen bonds (hb's) and their interactions by taking the full peptide-peptide connectivity (backbone) of proteins into account. We focus on two limiting cases: an isolated hb and one within an infinite alpha-helical chain. In the infinite chain the cooperativity within an infinite network of hb's strengthens each individual bond by more than a factor of 2. This effect has important consequences for the stability of alpha-helices.
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