Calculations of molecular surface area changes with docking of host and guest and applications to cyclodextrin inclusion

Article Abstract:

A study was conducted to analyze a technique for computing molecular surface area changes associated with the docking of host and guest. The method was utilized to estimate the structures and binding constants of cyclodextrin inclusion systems. Water-accessible molecular surface area was determined as the area of surface traced out by the center of a water molecule rolling over the van der Waals surface of the solute molecule. Results indicated the effectiveness of the method in determining the solution structures of six cyclodextrin inclusion systems.

Molecular dynamics, Surface chemistry, Cyclodextrins

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Self-association patterns of sodium taurocholate and taurodeoxycholate as studied by frontal derivative chromatography

Article Abstract:

Research was conducted to examine the aggregation patterns of sodium taurocholate (TC) and taurodeoxycholate (TDC) in an isotonic sodium chloride solution at 298.2 K using frontal derivative chromatography on Sephadex G-10 columns. Quantitative analysis was based on different aggregation models. Results indicate that the stepwise models for the self-association of TC and TDC are more rigorous than others.

Cell aggregation, Lipid research, Micelles

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1:1 and 1:2 complexes between long-chain surfactant and alpha-cyclodextrin studies by NMR

Article Abstract:

A study was conducted, using nuclear magnetic resonance (NMR), to investigate the formation of complexes between alpha-cyclodextrin (alpha-CD) and dodecyltrimethylammonium bromide (DTAB). The result determined the accurate 1:1 and 1:2 binding constants and chemical shift variations for these complexes.

Usage, Nuclear magnetic resonance spectroscopy, Chemical bonds, Bromides, Chemical properties, Bromides (Chemistry)

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