Computational Methods in Drug Discovery; the Role of Molecular Dynamics, a Review
By Ogboo Blessing
Published: November 4, 2019
Uploaded by: Ogboo Blessing
Computational methods are employed in drug discovery in order to reduce drug discovery time and increase precision. Molecular dynamics involves the use of force fields to perform a computer simulation of the molecular system gotten from Nuclear Magnetic Resonance, or x-ray crystallography in order to predict the time evolution of the system of interacting particles (atoms, molecules, granules, etc) by integrating their equations of motion. Thus, molecular dynamics has found to be crucial in drug discovery, especially; in predicting the flexibility of molecules, calculating the free energy of binding of ligands to a receptor, enhancement of traditional virtual screening and molecular docking, identification of allosteric and cryptic sites, and studying the role of water in drug design.
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