Conformational and orientational guidance of the analgesic dipeptide kyotorphin induced by lipidic membranes: Putative correlation toward receptor docking

Article Abstract:

The analgesic dipeptide kyotorphin and an acylated kyotorphin derivative were studied by a combination of theoretical and experimental methods both in solution and in model systems of membranes. The observed extensive interaction, precise location, and well defined orientation in membranes combined with the ability to discriminate rigid raftlike membrane domains suggest that kyotorphin meets the structural constraints needed for receptor-ligand interaction.

Conformational analysis, Lipid membranes, Ligands, Ligands (Chemistry)

---

On the use of different dielectric constants for computing individual and pairwise terms in Poisson-Boltzmann studies of protein ionization equilibrium

Article Abstract:

Several factors affecting the ability of Poisson-Boltzmann (PB)-based methods to model protein ionization equilibrium are analyzed. Poisson-Boltzmann (PB) models are a fast and common tool for studying electrostatic processes in proteins, particularly their ionization equilibrium, often yielding quite good results when compared with more detailed models.

Portugal, Observations, Ionic equilibrium

---

Some theoretical and computational aspects of the inclusion of proton isomerism in the protonation equilibrium of proteins

Article Abstract:

Various aspects concerning the inclusion of proton isomerism in simulations of the global protonation equilibrium of protein molecules are discussed. An approach of transforming the real system of tautomeric sites into a thermodynamically equivalent one of nontautomeric pseudosites is adopted to establish a proper relation between the two systems.

Chemistry, Physical and theoretical, Physical chemistry, Isomerism, Isomers (Chemistry)

Similar abstracts:

• Abstracts: Conformational analysis of alanine dipepetide from dipolar couplings in a water-based liquid crystal. Determination of long-range dipolar couplings using mono-deuterated liquid crystals
• Abstracts: A combined solid-state NMR and diffraction study of the structures and acidity of fluorinated aluminas: implications for catalysts
• Abstracts: Quantitative orientation of alpha helical polypeptides by attenuated total reflection infrared spectroscopy. Quantitative determination of the polar order induced under high electric field in amorphous PDR1M azobenzene polymer films
• Abstracts: Combined computational and experimental investigation of SOx adsorption on MgO. Effect of particle size on the adsorption of O and S atoms on Pt: a density-functional theory study
• Abstracts: Effects of concentration and temperature on SDS monolayers at the air-solution interface studied by infrared external reflection spectroscopy

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