Elucidating the Power of Scalpels of Catalysis: Computational and Theoretical Investigations on Biocatalytic Systems

催化剂、分子或材料可以加快反应速度而不被消耗，它们对生命和我们的生活方式都是必不可少的。例如，糖苷键存在于整个生物体(如碳水化合物或DNA)中，并且非常不易与水反应而断裂(称为水解性裂解)。事实上，据估计，在标准条件下，一条纤维素链中一半的糖苷键需要大约500万年的时间才能发生这种水解性断裂。然而，在细胞中，被称为糖苷酶的酶能够以高达1000 S-1的‘生命可持续’速率常数来降解这种键！此外，据估计，美国化学和制药行业90%以上的化学制造需要使用催化剂，以实现经济生产或生产治疗药物制造经常需要的高度特定的化学前体。

Catalysts, molecules or materials that enhance the rates of reactions without themselves being consumed, are essential for life and our way of life. For example, glycosidic bonds are found throughout living matter (e.g., carbohydrates or DNA) and are remarkably resistant to being broken via reaction with water (known as hydrolytic cleavage). Indeed, it has been estimated that, under standard conditions, it would take approximately 5 million years for half of the glycosidic bonds in a strand of cellulose to undergo such hydrolytic cleavage. However, in cells, enzymes known as glycosidases are able to hydrolyse such bonds with 'life-sustainable' rate constants of up to 1000 s-1! In addition, it has been estimated that more than 90% of chemical manufacturing by the US chemical and pharmaceutical industry requires the use of catalysts in order to achieve economical production or to produce highly-specific chemical precursors as often required for therapeutic drug manufacturing.