Continuum solvation models in the linear interaction energy method

Article Abstract:

The linear interaction energy (LIE) method in combination with two different continuum solvent models was applied to calculate protein-ligand binding free-energies and ligand-water interaction energies were calculated from Poisson-Boltzmann (PB) and Generalized Born (GB) continuum models. The GB model was found to overestimate the change in solvation energy caused by consistent underestimation of the effective Born radii in the protein-ligand complex, however LIE-GB method requires a constant offset to approach the same level of accuracy.

Ligands, Ligands (Chemistry), Transport theory, Chemical properties

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J-Aggregation of anionic ethyl meso-thiacarbocyanine dyes induced by binding to proteins

Article Abstract:

The effects of ribonuclease A (RNase), lysozyme, trypsin and bovine serum albumin (BSA) on the J-aggregation of three ethyl meso-thiacarbocyanine dyes in aqueous solution are examined. It is shown that the ability of a protein to induce J-aggregation is increased in the order BSA, trypsin, lysozyme and RNase and 3,3'-bis[sulfopropyl]-4,5,4',5'-dibenzo-9-ethylthiacarbocyanine as the most hydrophobic dye has shown the highest aggregation efficiency.

RNA

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Conformational reorganization and solvation dynamics of dendritic oligothiophenes

Article Abstract:

The solvation dynamics of a series of dendritically organized oligothiophenes is studied by exposing them to solvent after immobilization on a glass substrate. The solvation of the immobilized dendrimers is shown to be reversible, but aggregation of the conjugated oligomeric dendrons can be suppressed by drying in the presence of polystyrene.

Plastics Material and Resin Manufacturing, Plastics materials and resins, Polystyrene, Styrene Resins, Polystyrene Resins NEC, Spectra, Dendrimers

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