By Arieh Warshel
This useful reference explores laptop modeling of enzyme reations--techniques that aid chemists, biochemists and pharmaceutical researchers comprehend drug and enzyme motion.
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Extra info for Computer modeling of chemical reactions in enzymes and solutions
230 Et3SiH O2CCF3 + TFA O2CCF3 + O2CCF3 (Eq. 1]heptane (Eq. 97). 230 Et3SiH Et3SiH TFA TFA (85%) (Eq. 1]nonane family are treated with Brønsted acids and triethylsilane. 243 The stereospecific nature of these transannular reductions is demonstrated by the observation that the enantiomeric purity of the chiral diene 55 is retained in the chiral hydrocarbon product 56 (Eq. 243 Dienes of 48 49 50 51 R 52 53 R = OH, OTFA, Cl 54 ORGANOSILICON HYDRIDE REDUCTIONS 45 the type shown can be reduced to the chlorides (Eq.
Further ORGANOSILICON HYDRIDE REDUCTIONS 37 exposure of the reaction mixture to the reaction conditions does not result in additional hydrocarbon formation from the ester. Et3SiH + O2CCF3 TFA (Eq. 1] heptane (Eq. 71). The same product is formed in 37% yield after only five minutes. 1]heptyl trifluoroacetates that remains inert to the reaction conditions. 1]heptane product with an exo-deuterium at the tertiary carbon position shared with the methyl group. 230 Et3SiH H(D) + TFA, rt, 24 h (45%) (Eq.
183 As expected, heating a tetrahydrofuran solution of the methyl compound (33, R = Me) with trifluoroacetic acid and triethylsilane at reflux for four hours produces the related hydrocarbon complex (35, R = Me) in 72% yield. 5 hours at room temperature. This lower yield of hydrocarbon complex from the phenyl system compared with the methyl analog is probably a reflection of the greater stability and lower reactivity of the intermediate cation. OH (CO)9Co3CC H R 33 H + – (CO)9Co3CHC X R 34 (CO)9Co3CCH2R 35 33–35 R = Me, Ph Polyfunctional Hydroxy Compounds.
Computer modeling of chemical reactions in enzymes and solutions by Arieh Warshel