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Abstract

Molecular dynamics simulations have emerged as a powerful and versatile tool in the study of atomic and molecular behavior. This abstract provides an overview of the application of molecular dynamics simulations, shedding light on their role in unraveling the dynamics, interactions, and properties of atoms and molecules at the nanoscale. The abstract highlights the significance of these simulations in diverse scientific fields, including chemistry, physics, and materials science. Molecular dynamics simulations offer a virtual laboratory for researchers to explore the behavior of atoms and molecules under various conditions. By numerically integrating the equations of motion, these simulations provide insights into molecular structures, thermodynamics, and kinetics. The interactions between particles are described using force fields, enabling the examination of complex systems such as liquids, gases, and solids.