Molecular-dynamics (MD) simulations are computational methods used to model the motion and interactions of atoms and molecules over time. Starting from a description of the forces acting between particles, an MD simulation numerically solves the equations of motion to track how a system evolves, producing a detailed…
Molecular-dynamics (MD) simulations are computational methods used to model the motion and interactions of atoms and molecules over time. Starting from a description of the forces acting between particles, an MD simulation numerically solves the equations of motion to track how a system evolves, producing a detailed trajectory of atomic positions and velocities. This allows researchers to study the structure, dynamics, and thermodynamic and mechanical properties of materials and biomolecules, including the folding and flexibility of proteins, the behavior of metals and nanostructures, and the way molecules bind and interact. MD simulations complement experiment and theory by offering atomic-scale insight into processes that are difficult to observe directly, and they are widely applied in chemistry, materials science, biophysics, and computer-aided drug design. As a topic within model-based research, molecular-dynamics simulation exemplifies the use of computational modeling to predict and explain the behavior of physical and biological systems. This page situates the subject within the journal's broader coverage of mathematical and computational modeling of scientific phenomena and gathers peer-reviewed, open-access research relevant to simulation-based approaches for understanding the behavior of atoms, molecules, and materials.
2 peer-reviewed articles, ranked by relevance. Each links to its DOI.