Molecular Dynamics in Computer-Aided Drug Discovery: Unveiling Insights into Biomolecular Interactions

Abstract

Computer-aided drug discovery (CADD) has revolutionized the field of pharmaceutical research by providing efficient tools for predicting and optimizing drug-target interactions. Molecular dynamics (MD) simulations, an essential technique within CADD, play a crucial role in understanding the dynamic behavior of biomolecules and their interactions with potential drug candidates. In this chapter, we explore the principles, methodologies, applications, and advancements of MD simulations in the context of drug discovery. It highlights how MD simulations can provide detailed insights into biomolecular systems' structural dynamics, energetics, and kinetics, facilitating the rational design of novel therapeutics. By shedding light on the remarkable potential of MD simulations, we aim to underscore their significance in accelerating the drug discovery process and driving the development of targeted drugs.

Keywords: Biomolecular interactions, Boundary conditions, Computer-aided drug discovery, Force field, Molecular dynamics, Newton’s equation, Simulation box.

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