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With the rapid advancement of computational techniques, Molecular Dynamics(MD) simulations have emerged as powerful tools in biomedical research,enabling in-depth investigations of biological systems at the atomic level.Among the diverse range of simulation software available, LAMMPS (Large-scaleAtomic/Molecular Massively Parallel Simulator) has gained significantrecognition for its versatility, scalability, and extensive range offunctionalities. This literature review aims to provide a comprehensiveoverview of the utilization of LAMMPS in the field of biomedical applications.This review begins by outlining the fundamental principles of MD simulationsand highlighting the unique features of LAMMPS that make it suitable forbiomedical research. Subsequently, a survey of the literature is conducted toidentify key studies that have employed LAMMPS in various biomedical contexts,such as protein folding, drug design, biomaterials, and cellular processes. Thereviewed studies demonstrate the remarkable contributions of LAMMPS inunderstanding the behavior of biological macromolecules, investigatingdrug-protein interactions, elucidating the mechanical properties ofbiomaterials, and studying cellular processes at the molecular level.Additionally, this review explores the integration of LAMMPS with othercomputational tools and experimental techniques, showcasing its potential forsynergistic investigations that bridge the gap between theory and experiment.Moreover, this review discusses the challenges and limitations associated withusing LAMMPS in biomedical simulations, including the parameterization of forcefields, system size limitations, and computational efficiency. Strategiesemployed by researchers to mitigate these challenges are presented, along withpotential future directions for enhancing LAMMPS capabilities in the biomedicalfield.

Computational Explorations in Biomedicine: Unraveling Molecular Dynamics  for Cancer, Drug Delivery, and Biomolecular Insights using LAMMPS Simulations