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http://dx.doi.org/10.13160/ricns.2014.7.2.75

A Short Review on the Application of Combining Molecular Docking and Molecular Dynamics Simulations in Field of Drug Discovery  

Kothandan, Gugan (Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus)
Ganapathy, Jagadeesan (Department of Physics, Presidency College)
Publication Information
Journal of Integrative Natural Science / v.7, no.2, 2014 , pp. 75-78 More about this Journal
Abstract
Computer-aided drug design uses computational chemistry to discover, enhance, or study drugs and related biologically active molecules. It is now proved to be effective in reducing costs and speeding up drug discovery. In this short review, we discussed on the importance of combining molecular docking and molecular dynamics simulation methodologies. We also reviewed the importance of protein flexibility, refinement of docked complexes using molecular dynamics and the use of free energy calculations for the calculation of accurate binding energies has been reviewed.
Keywords
Structure-based Drug Design; Docking; Drug Design; Molecular Dynamics;
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