On the characterization of host-guest complexes: Surface tension, calorimetry, and molecular dynamics of cyclodextrins with a non-ionic surfactant

Article Abstract:

Surface tension, calorimetry and molecular dynamics simulations (MD) are used for characterizing three host-guest systems. The analysis of the trajectories has shown that hydrophobic interactions are responsible for the formation and stability of the inclusion complexes, whereas the often used assumption of considering only a 1:1 species is inappropriate.

Analysis, Measurement, Surface tension, Cyclodextrins

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Conformational polymorphisms of the PeP106-126 peptide in different environments: A molecular dynamics study

Article Abstract:

The conformation on polymorphism behavior of the prion protein (PrP)106-126 peptide in different environments and conditions is studied by using various extensive molecular dynamic simulations. The results show an extended conformation adopted by the peptide in addition to the presence of helical structure in an apolar solvent.

Prions, Prions (Proteins), Polymorphism (Crystallography)

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Conformational diversity of the fibrillogenic fusion peptide B18 in different environments from molecular dynamics simulations

Article Abstract:

The molecular dynamics simulations of the fibrillogenic Bindin B18 fusion peptide were studied over several different environments for the development of specific agents against amyloidoses. The structural configuration of the peptide molecule was found to be dependent on the environment.

Protein binding, Structure, Report

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