Molecular Dynamics Simulations in Drug Discovery and Drug Delivery

  • Suman SaurabhEmail author
  • Ponnurengam Malliappan SivakumarEmail author
  • Venkatesan Perumal
  • Arezoo Khosravi
  • Abimanyu Sugumaran
  • Veluchamy Prabhawathi
Part of the Engineering Materials book series (ENG.MAT.)


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.


Molecular dynamics Free energy Docking Carbon nanotube Dendrimer Liposome 


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Copyright information

© Springer Nature Switzerland AG 2020

Authors and Affiliations

  • Suman Saurabh
    • 1
    Email author
  • Ponnurengam Malliappan Sivakumar
    • 2
    Email author
  • Venkatesan Perumal
    • 3
  • Arezoo Khosravi
    • 4
  • Abimanyu Sugumaran
    • 5
  • Veluchamy Prabhawathi
    • 6
  1. 1.Centre de Biophysique MoleculaireCNRSOrléansFrance
  2. 2.Center for Molecular BiologyInstitute of Research and Development, Duy Tan UniversityDa NangVietnam
  3. 3.Health Science CentreRangel College of Pharmacy, Texas A&M UniversityKingsvilleUSA
  4. 4.Department of Mechanical Engineering, Khomeinishahr BranchIslamic Azad UniversityKhomeinishahr/IsfahanIran
  5. 5.SRM College of Pharmacy, SRM Institute of Science and TechnologyChennaiIndia
  6. 6.Multidisciplinary Research UnitCoimbatore Medical College HospitalCoimbatoreIndia

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