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Molecular dynamics

Molecular dynamics (MD) simulation numerically solves Newton's equations of motion on an atomistic or similar model of a molecular system to obtain information about its time-dependent properties.

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1 Applications
2 References
3 External Links


Beginning in theoretical physics, the method of MD gained popularity in material science and since the 1970s also in biochemistry and biophysics. It serves as an important tool in protein structure determination and refinement (see also crystallography, NMR). The interaction between the objects is either described by a force field (classical MD), a quantum chemical model, or a mix between the two. Popular software packages for MD simulation of biological molecules include: AMBER, CHARMM (and the commercial version CHARMm), GROMACS, GROMOS, and NAMD.


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