Molecular Dynamic Simulation
Molecular Dynamic Simulation is a computational method that calculates the time dependent behaviour of a molecular system and provides detailed information on the fluctuations and conformational changes of proteins and nucleic acids. These methods are now routinely used to investigate the structure, dynamics and thermodynamics of biological molecules and their complexes. They are also used in the determination of structures from x-ray crystallography and from NMR experiments.
Molecular dynamics simulations permit the study of complex, dynamic processes that occur in biological systems. These include, for example,
- Protein stability
- Conformational changes
- Protein folding
- Molecular recognition: proteins, DNA, membranes, complexes
- Ion transport in biological systems and provide the mean to carry out the following studies
- Drug Design
- Structure determination: X-ray and NMR Protein Expression/Purification
