Chapter 2 - Biomolecular Talks—Part 1: A Theoretical Revisit on Molecular Modeling and Docking Approaches

Abstract

Biomolecular interactions, which were studied earlier using only experimental techniques, became a vital resource of information after the introduction of computational approaches such as molecular modeling, docking, simulations, etc. In fact, the static picture of structural biology emerged to render the time-dependent structural and functional dynamics of biomolecules at the atomic scale. The introduction of molecular docking approach even simplified the understanding of biomolecular sensing mechanism with special emphasis on the types of interactions governing the complex formation. Today, molecular docking has evolved as a prime technique in structural molecular biology and computer-aided drug design. Its application in drug design has been of great importance in developing promising drug candidates. This chapter highlights the importance of molecular docking in understanding biomolecular interactions and the theoretical approaches implanted in docking techniques.