Proton conduction by a chain of water molecules in carbonic anhydrase

Article Abstract:

Ab initio and density functional theory (DFT) calculations are used to investigate a (NH3)3Zn(super 2+)..(Oh2)n..Nh3 system that models the proton conduction through a chain of water molecules from a Zn(super 2+) ion to a His residue some distance removed. The optimal configuration of the chain contains a number of fairly short H-bonds that separates the water molecules.

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Relative strength of NH..O and CH..O hydrogen bonds between polypeptide chain segments

Article Abstract:

The energetics are compared using correlated ab inito calculations when the CH and NH groups of the model dipeptide CHONHCH2CONH2 are each allowed to form a H-bond with the proton acceptor O of a peptide group. The immersion of the depeptide-peptide pair in a model solvent wakens both the types of H-bonds and in a fairly manner.

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The strength with which a peptide group can form a hydrogen bond varies with the internal conformation of the polypeptide chain

Article Abstract:

The calculation results for the strength of H-bond formed between a dipeptide and a proton acceptor molecule determined for wide range of different conformations of the dipeptide are presented.

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