Molecular dynamics simulations: Insights into protein and protein ligand interactions.

Abstract

Molecular dynamics (MD) simulations are a powerful tool for studying biomolecular systems, offering in-depth insights into the dynamic behaviors of proteins and their interactions with ligands. This chapter delves into the fundamental principles and methodologies of MD simulations, exploring how they contribute to our understanding of protein structures, conformational changes, and the mechanisms underlying protein-ligand interactions. We discuss the computational techniques, force fields, and algorithms that drive MD simulations, highlighting their applications in drug discovery and design. Through case studies and practical examples, we illustrate the capabilities and limitations of MD simulations, emphasizing their role in predicting binding affinities, elucidating binding pathways, and optimizing lead compounds. This chapter offers a thorough understanding of how MD simulations can be leveraged to advance the study of protein-ligand interactions.