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Computational Methods in Drug Discovery; the Role of Molecular Dynamics, a Review

By Ogboo Blessing

Summary

Molecular dynamics over the years has proven to be a useful tool in drug discovery in the areas of; free energy of binding estimation, enhancement of traditional virtual screening and molecular docking, identification of  cryptic and allosteric site, and studying the role of water in drug design, etc. Molecular dynamics simulations are useful for filling in the details where experimental methods cannot and they are likely to play an increasingly important role in the development of novel pharmacological therapeutics.   To ensure better results in the future from molecular dynamics, better architectures that allow long-term simulations will be required, this entails high computational power, and hence its improvement is relied on advancement in computer power and algorithm design.
Computational Methods in Drug Discovery; the Role of Molecular Dynamics, a Review
 
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Published: November 4, 2019

Uploaded by: Ogboo Blessing

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Abstract

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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Ogboo Blessing

Ogboo Blessing

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