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Applications of Molecular Dynamics Simulations in Drug Discovery

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Computational Drug Discovery and Design

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2714))

Abstract

In the current drug development process, molecular dynamics (MD) simulations have proven to be very useful. This chapter provides an overview of the current applications of MD simulations in drug discovery, from detecting protein druggable sites and validating drug docking outcomes to exploring protein conformations and investigating the influence of mutations on its structure and functions. In addition, this chapter emphasizes various strategies to improve the conformational sampling efficiency in molecular dynamics simulations. With a growing computer power and developments in the production of force fields and MD techniques, the importance of MD simulations in helping the drug development process is projected to rise significantly in the future.

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Authors and Affiliations

  1. Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, AB, Canada

    Sara AlRawashdeh & Khaled H. Barakat

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  1. Sara AlRawashdeh
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  2. Khaled H. Barakat
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Correspondence to Khaled H. Barakat .

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Editors and Affiliations

  1. Department of Basic and Applied Sciences, Dayananda Sagar University, Bangalore, Karnataka, India

    Mohini Gore

  2. Department of Botany, Rajaram College Kolhapur, Kolhapur, Maharashtra, India

    Umesh B. Jagtap

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AlRawashdeh, S., Barakat, K.H. (2024). Applications of Molecular Dynamics Simulations in Drug Discovery. In: Gore, M., Jagtap, U.B. (eds) Computational Drug Discovery and Design. Methods in Molecular Biology, vol 2714. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-3441-7_7

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  • DOI: https://doi.org/10.1007/978-1-0716-3441-7_7

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