Energetics and dynamics of a cyclic oligosaccharide molecule in a confined protein pore environment. A molecular dynamics study
Article Abstract:
A set of molecular dynamics (MD) simulations (20 ns of total reported simulation time) of a beta-cyclodextrin (betaCD) molecule confined inside the lumen of the alpha-hemolysin channel (alphaHL) is presented. The equilibrated configurations with betaCD residing in the vicinity of Met 113 with its wider rim oriented toward the trans side of the membrane were found to be the most favorable in terms of both interaction and binding free energies as per results.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Mode-coupling analysis of (super 15)N CSA-(super 15)N-(super 1)H dipolar cross-correlation in proteins. Rhombic potentials at the N-H bond
Article Abstract:
Nuclear spin relaxation properties in terms of microdynamic parameters are studied. A new data analysis tool is devised for back-calculation in order to identify inappropriate elements of the dynamic model.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
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