Modulation of substrate activity

At this point the first results obtained in this thesis are presented. The aim of this section is to carry out a realistic QM/MM study of the racemization of mandelate and propargylglycolate by Mandelate Racemase. The results will be compared with those previously obtained for the racemization of vinylglycolate [212]. This comparison will enable us to get a deeper insight into the mechanistic details of the reaction and, in particular, into the basis for substrate activity.

All the numerical results (reaction distances and energetics) are shown in tables 2.4, 2.5 and 2.6 in page . The results originally calculated in this work (propargylglycolate and mandelate substrate) are shown along with the vinylglycolate substrate results for an easier comparison.