The data are analysed using a binding model that includes lipid aggregation and the explicit association of water with the lipid. For a series of substituents (OMe, Me, H, F, Cl steroids, Br, I, NO2) at the 5 position of the indole ring, the trends in the free energy of association for the formation of 1 : 1 and 1 : 2 lipid tryptophan adducts both follow an inverted U relationship as a function of the corresponding para Hammett parameter, with tryptophan (R = H) exhibiting the weakest binding. These trends are shown to be consistent with participation of the indole side chain in both hydrogen bonds and cation pi interactions.
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steroids drugs 1412KbAbstractIn the last fifty years, approximate density functional theory (DFT) has become firmly established as the de facto standard for electronic structure calculations in chemistry. Although the theory itself is formally exact, approximations must be made for the unknown exchange correlation (XC) functional, and whilst many successful approximate functionals exist, a number of deficiencies still persist, leading to many cases where the approximation breaks down completely. This thesis addresses two prevalent deficiencies, and examines some novel approaches to reducing and eliminating them. steroids drugs
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