What is it about?

Here, we cover an overview of the available methods for molecular docking and molecular dynamics simulations, and their advancement and applications in the area of modern drug discovery.

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Why is it important?

Molecular docking and molecular dynamics simulations are widely used in combination to predict the binding modes, binding affinities and stability of different protein-ligand systems. With advancements in algorithms and computational power, molecular dynamics simulation is now a fundamental tool to investigative bio-molecular assemblies at atomic level. These methods in association with experimental support have been of great value in modern drug discovery and development.


However, the available protocols of fast docking, scoring and refinement are well established so far, but it is effective only when biological information is available; otherwise, it is still discouragingly difficult to get the positive results. Novel algorithms and computational methods are need of today for the development of advances in methods for investigating protein-ligand interactions. With the growing data from structural biology over the next few years will also deliver a challenge to molecular docking and simulations.

Taj Mohammad
Jamia Millia Islamia

Read the Original

This page is a summary of: Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure-function Relationships, Current Topics in Medicinal Chemistry, December 2018, Bentham Science Publishers,
DOI: 10.2174/1568026618666181025114157.
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