Please contact me for more details. Most biochemical reactions depend on enzyme catalysis, and understanding how enzymes 'work' at the molecular level is a fundamental problem. Enzymes are remarkably efficient and specific catalysts, but despite intensive experimental investigations, the detailed origins of their rate accelerations remain unclear. This question is of crucial importance in biology, and also for the development of protein catalysts for practical applications. Better understanding is vital for analysing the activities of mutant or designed proteins , and for the design of inhibitors as pharmaceutical lead compounds .
Computer simulations are a good way to study enzyme reactions.
Simulating an enzyme reaction is a challenging problem, and requires the use of specialized techniques. Molecular mechanics methods can be used to study protein conformational changes, dynamics and binding, but generally they can't be applied to processes involving the breaking or making of chemical bonds. In this way the reaction in an enzyme can be studied, and contributions of individual groups can be analysed. Programming expertise is not required for most of the present work. Specific hydrolysis of glycosidic bonds of carbohydrates is required for a wide variety of metabolic processes, and is catalysed by an important family of enzymes, the glycosidases.