How well can density functional describe hydrogen bonds to pi acceptors?

Article Abstract:

Four newly developed density functional theory (DFT) methods are employed for the calculation of five pi hydrogen bonding systems, namely, H2O-C6H6, NH3-C6H6, HCl-C6H6, H2O-indole, and H2O-methylindole. The calculations show that the proposed MPW1B95, MPWB1K, PW6B95 and PWB6K methods give accurate energetic and geometrical predictions for pi hydrogen bonding interactions.

Petrochemical Manufacturing, Benzene, Indole, Indoles

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On the existence of electronic states confined by charged groups in proteins

Article Abstract:

The electronic structure of the peptidic BgK toxin is obtained at an ab initio level with the total energy pseudopotential method using a plane wave basis expansion. A detailed analysis of the electronic structure reveals the existence of electronic unoccupied states in structural cavities generated by the particular folding of the polypeptide.

Peptides, Proteins, Molecular structure

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Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite alpha-helices

Article Abstract:

The energetics of finite and infinite polyalanine chains in the alpha-helical and extended structure is studied by employing density functional theory. It is observed that in the infinite chain the cooperativity within an infinite network of hydrogen bond's strengths each individual bond by more than a factor of two.

Alanine

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