Molecular Dynamics

Molecular Dynamics

One of the principal tools in the theoretical study of biological molecules is the method of molecular dynamics simulations (MD). This computational method calculates the time-dependent behaviour of a molecular system. MD simulations have provided 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.

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