Solvent Stokes’ Shifts Revisited: Application and Comparison of Thompson−Schweizer−Chandler−Song−Marcus Theories with Ooshika−Bakshiev−Lippert Theories

Abstract

The 'classical' treatment of solvent Stokes' shifts has been with us for fifty years or more. Twentyfive years ago, aided by new statistical mechanical underpinnings of liquid-state theory, Chandler and others(1 ,2,3 ) developed newer approaches to predicting solvent shifts. We employ these here in a direct comparison with the older methods, for three molecules of general interest in four different solvents. We also suggest new routes to future methods that may retain the advantages of both methods.

Dynamic Long-Range Interactions Influence Substrate Binding and Catalysis by Human Histidine Triad Nucleotide-Binding Proteins (HINTs), Key Regulators of Multiple Cellular Processes and Activators of Antiviral ProTides

“…The emission spectra of fluorescent indole compounds such as tryptamine, the reporter in this assay, are known to both quench and shift their λ max due to a change in their dielectric environment. − Indeed, when tryptamine was placed in an array of solvents with varying degrees of hydrophobicity, the fluorescence emission spectra of tryptamine are observed to shift and change in intensity (Figure and Table S1). Together they demonstrate the ability for the hydrophobic environment to efficiently quench tryptamine, a phenomenon we propose accounts for the difference in amplitudes between hHINT1 and hHINT2, and a phenomenon that the hHINT2 R99Q variant subtly modulates (Figure ).…”