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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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