Molecular Dynamics

Molecular Dynamics (MD) is a computational simulation method that studies the dynamic behavior of atomic and molecular systems by numerically integrating Newton's equations of motion. Its primary objective is to uncover the microscopic structure and dynamic properties of materials under various conditions, thereby predicting and explaining macroscopic physical and chemical phenomena. MD has significant applications in drug design, protein structure and function research, materials science, and other fields, providing theoretical foundations and technical support for the development of new drugs and the design of new materials.