Molecular properties related to the anomalous solubility of beta-cyclodextrin

Article Abstract:

The molecular origin of anomalous solubility of beta-cyclodextrin (CD) in water is investigated through analyses of trajectories generated in molecular dynamics (MD) computer simulations and pulse-field-gradient spin-echo nuclear magnetic resonance (PGSE NMR) experiments. The rigid macrocyclic structure of beta-CD strongly affects the surrounding water ordering, which lowers the configurational entropy and results in the well-known anomaly of the beta-CD water solubility.

Nuclear magnetic resonance, Cyclodextrins, Solubility, Atomic properties

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Explicit-solvent molecular dynamics simulations of the beta (1->3)- and beta (1->6)-linked disaccharides beta-laminarabiose and beta-gentiobiose in water

Article Abstract:

A study was conducted, by comparing molecular dynamics (MD) simulations with results from nuclear magnetic resonance (NMR) spectroscopy, to investigate the conformational preferences about the glycoside linkages present in beta-laminarabiose and beta-gentiobiose in water. The results reveal a clear correlation between the conformation around the dihedral angle psi and the presence of an interresidue hydrogen bond.

Nuclear magnetic resonance spectroscopy, Conformational analysis, Molecular dynamics, Glycosides

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Evaluating intramolecular hydrogen bond strengths in (1-4) linked disaccharides from electron density relationships

Article Abstract:

A procedure to evaluate the intramolecular hydrogen bond strength from a set of correlation curves based on the electron density within the hydrogen bond is presented. The intermolecular hydrogen bonds and the electron density in the hydrogen bond were measured using Bader's atoms in molecules method.

Methods, Hydrogen bonding, Hydrogen bonds, Electron configuration

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