This first chapter of results is a first attempt to investigate by standard QM/MM methods the Mandelate Racemase reactivity. Some very useful conclusions will be deduced for the Mandelate Racemase reaction mechanisms. However, some other problems will arise. For example, the need of an accurate technique to locate transition states and the need to include the essential temperature effects will be the motivation to proceed with the investigation in the following chapters.
In the first section 2.1 there is a wide survey of the experimental results that are useful for our theoretical study. After a review in section 2.2 of almost the unique previous theoretical calculation[212] on Mandelate Racemase, in section 2.3 we will study the racemization reaction of propargylglycolate and mandelate substrate by the enzyme Mandelate Racemase. The chapter will conclude with a study of a gas phase model of Mandelate Racemase reaction.