A BRIEF OVERVIEW ON MOLECULAR DYNAMICS SIMULATION OF BIOMOLECULAR SYSTEM: PROCEDURE, ALGORITHMS AND APPLICATIONS
AbstractMolecular 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.
Article Information
2
1333-1350
1256
2840
English
IJPSR
S. Gupta and P. K. Varadwaj*
Department of Applied Sciences, Indian Institute of Information Technology, Allahabad, Uttar Pradesh, India.
pritish@iiita.ac.in
18 July, 2017
24 October, 2017
17 November, 2017
10.13040/IJPSR.0975-8232.9(4).1333-50
01 April, 2018
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