Connecting Classical QSAR and LERE Analyses Using Modern Molecular Calculations, LERE‐QSAR (VI): Hydrolysis of Substituted Hippuric Acid Phenyl Esters by Trypsin
Abstract:The reaction mechanism of trypsin was studied by applying DFT and ab initio molecular orbital (MO) calculations to complexes of trypsin with a congeneric series of eight para-substituted hippuric acid phenyl esters, for which a previous quantitative structureactivity relationship (QSAR) study revealed nice linearity of Hammett substitution constant σ(-) with logarithmic values of the MichaelisMenten and catalytic rate constants. Based on the LERE procedure, we performed QSAR analyses on each elementary react… Show more
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