Molecular Dynamics Simulations in Drug Discovery and Drug Delivery

Suman Saurabh, Ponnurengam Malliappan Sivakumar, Venkatesan Perumal, Arezoo Khosravi, Abimanyu Sugumaran, Veluchamy Prabhawathi

Research output: Chapter in Book/Report/Conference proceedingChapter

12 Scopus citations


Molecular dynamics (MD) simulation acts as an important supporting tool to experimental methods in the process of drug discovery. With the recent growth in computational power and development of efficient and fast computational techniques, the role of MD simulations has become even more prominent. In this chapter, we discuss the role played by MD simulations at different stages of the drug discovery process. We also discuss the contribution of MD simulations in developing drug-delivery strategies and highlight how the molecular resolution offered by the MD simulations aids in better understanding of the systems involved.

Original languageEnglish (US)
Title of host publicationEngineering Materials
PublisherSpringer Science and Business Media B.V.
Number of pages27
StatePublished - 2020
Externally publishedYes

Publication series

NameEngineering Materials
ISSN (Print)1612-1317
ISSN (Electronic)1868-1212

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • General Materials Science


  • Carbon nanotube
  • Dendrimer
  • Docking
  • Free energy
  • Liposome
  • Molecular dynamics


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