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Abstract

Molecular Dynamics (MD) Simulation provides the details explanation of the atomic and molecular interactions that directed by macroscopic and microscopic behaviors of the various systems. This review provides a brief do-how about the theory, procedure, algorithm, and uses of molecular dynamic simulations in different bimolecular systems. An in-depth analysis of different prospects of MD simulation viz. procedure of MD simulation, force fields, energy minimization and integration algorithms, concept of ensembles and thermostats with a list of associated software briefly explained. At last discussion of various applications of MD simulation using some recent works, indicates the potential contribution of MD in biological research.