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.

Observations

---

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.

Analysis

---

Similar abstracts:

• Abstracts: Conformational equilibrium of terminally blocked single amino acids at the water-hexane interface. A molecular dynamics study
• Abstracts: Melting in large sodium clusters: an orbital-free molecular dynamics study. Competing thermal activation mechanisms in the meltinglike transition of Na(sub N) (N=135-147) clusters
• Abstracts: Competition and symbiosis in a chemical world. Two-sites molecules as a road for engineering complexity in chemical systems
• Abstracts: Controlled production of molecule corrals using cesium ion bombardment: a TOF-SIMS, XPS, and STM study. Microscopic simulations of interlayer structure and dynamics in bihydrated heterionic montmorillonites
• Abstracts: A new interpretation of anomalous properties of water based on Stillinger's postulate. part 2 Reevaluation in interpretation of hydrophobicity by scaled particle theory

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