Molecular Dynamics is a simulation method to analyze the physical movements of atoms and molecules. In this simulation method atoms and molecules are allowed to interact for a particular period which gives a dynamic evolution of the interactions. Using Newton’s law of motion, the trajectories of atoms and molecules are calculated mathematically. Through the process of interacting with atoms and molecules, the potential energy between them is calculated using molecular mechanics force fields.
Molecular dynamics (MD) is one of the prime tool in bioinformatics to study the biological macromolecules and in the fields of biochemistry, biophysics and material chemistry. MD simulations estimate time dependent behavior of a macromolecular 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.
BasicsSimulations training starts with the basics like databases for the better understanding of the concepts.
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