Uses of MDΒΆ
MD simulations have been widely used to obtain ensemble-averaged values of various properties, such as:
- Free energy differences (of binding, solvation, interaction)
- Diffusion coefficients
- Viscosity
- Mechanical properties such as elastic constants
- Reaction rates
- Phase transition properties
- Protein folding timestep
- Structure refinement and evaluation
Non-equilibrium processes have also been modelled using MD, including:
- Energy dissipation
- Radiation damage and prticle impacts
- Sound propagation
- Surface coating and dissolution
- Nucleation (additionally using metadynamics)