Theoretical Calculations on an Enzyme Catalyzed Reaction Mechanism
Because of the continuous expansion of genetic engineering techniques, the availability of a theoretical approach for predicting the effect of site-specific mutagenesis could be extremely useful. Therefore, we are interested in the application of theoretical methods, mainly ab initio, in order to elucidate the enzyme catalysis process. While most of the classical mechanical tools are presented elsewhere in this book, a discussion of the quantum mechanical ones falls outside its scope. Thus, we will focus more on the methodological aspects of our research, rather than on its results, these nonetheless are thoroughly discussed in the source papers [1–3].
KeywordsQuantum Mechanical Proton Transfer Reaction Coordinate Catalytic Rate Dihydroxy Acetone Phosphate
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