CHAPTER 28. Noncovalent Interactions in Biocatalysis – A Theoretical Perspective

Noncovalent interactions (NCIs) are Nature's choice for maintaining biological structure and carrying out many biological functions. These delicate forces become stronger and more specific when acting together. They were detected very early as short contacts in crystals or in gas-phase complexes but their systematic understanding is recent. Theoretical methods have greatly aided in understanding their nature and variety and this eventually led to their use in developing chemical, material, biological and technological applications. Recent developments in computer hardware and software have enabled scientists to probe the movements at the atomic level in the active site of complex biological systems and understand the biological processes. This chapter is devoted to explaining the role of NCIs in biocatalysis from a computational perspective. It first introduces the popular theoretical methods used to characterize NCIs and then explains the role of the three main NCIs, namely hydrogen bonding, halogen bonding and hydrophobic interactions, in biocatalysis through six case studies from the literature. The chapter ends with a summary and future directions of this topic.