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Molecular Dynamics Simulations

Molecular dynamics (MD) is one of the prime tool in bio/chemo-informatics to study the biological macro molecules and in the fields of biochemistry, biophysics and material chemistry. MD simulations estimate time dependent behavior of a macro molecular system. These calculations determine the various properties of molecules including conformational change and fluctuations of biological macromolecules with using Newton’s equations of motion. At present these methods are widely used to explore the structure, dynamics and thermodynamics of biological macromolecules and their complexes.