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.

Usage, Optical properties, Density functionals, Protons, Zinc compounds, Density-functional theory

---

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.

Polypeptides, Chemistry, Physical and theoretical, Physical chemistry, Chemical properties

---

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.

Observations, Peptide bonds

Similar abstracts:

• Abstracts: Local solvation shell measurement in water using a carbon nanotube probe. Dispersion of single-walled carbon nanotube bundles in nonaqueous solution
• Abstracts: Identity, energy and environment of interfacial water molecules in a micellar solution. Molecular theory of the sphere-to-rod transition and the second CMC in aqueous micellar solutions
• Abstracts: Adsorption and diffusion of single molecules at chromatographic interfaces. Single-molecule study of an adsorbed oligonucleotide undergoing both lateral diffusion and strong adsorption
• Abstracts: Hydrogen-bond induced surface core-level shift in isonicotinic acid. Nucleation stage in the Ti(OPr(super i))(sub 4) sol-gel process
• Abstracts: Adsorption and reaction of methanol on stoichiometric and defective SrTiO3(100) surfaces. Quantitative analysis of adsorbate induced segregation at bimetallic surfaces: improving the accuracy of medium energy ion scattering results

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.