Open access peer-reviewed Edited Volume

Molecular Docking and Molecular Dynamics

Edited by Amalia Stefaniu

National Institute for Chemical - Pharmaceutical Research and Development

This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation methodologies and provides concrete examples of complexes interactions. In each chapter authors give an overview of the treated subject, a description of the methodologies used, and a discussion of the results. The authors describe computational ways to achieve a rational design of bioactive compounds with various therapeutic applications, including antitumoral agents, antitubercular drugs, nonsteroidal anti-inflammatory drugs, and radiopharmaceuticals.

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Molecular Docking and Molecular DynamicsEdited by Amalia Stefaniu

Published: December 18th 2019

DOI: 10.5772/intechopen.77898

ISBN: 978-1-78984-092-6

Print ISBN: 978-1-78984-091-9

eBook (PDF) ISBN: 978-1-78985-262-2

Copyright year: 2019

Books open for chapter submissions

2728 Total Chapter Downloads

2 Crossref Citations

2 Dimensions Citations


Open access peer-reviewed

1. Introductory Chapter: Molecular Docking and Molecular Dynamics Techniques to Achieve Rational Drug Design

By Amalia Stefaniu


Open access peer-reviewed

2. Binding of Chlorinated Phenylacrylonitriles to the Aryl Hydrocarbon Receptor: Computational Docking and Molecular Dynamics Simulations

By Stefan Paula, Jennifer R. Baker, Xiao Zhu and Adam McCluskey


Open access peer-reviewed

3. In Silico Drug Design and Molecular Docking Studies of Some Quinolone Compound

By Lucia Pintilie and Amalia Stefaniu


Open access peer-reviewed

4. Virtual Screening of Sesquiterpenoid Pogostemon herba as Predicted Cyclooxygenase Inhibitor

By Sentot Joko Raharjo


Open access peer-reviewed

5. Protein-Protein Docking Using Map Objects

By Xiongwu Wu and Bernard R. Brooks


Open access peer-reviewed

6. Computational Study of Radiopharmaceuticals

By Emine Selin Demir, Emre Ozgenc, Meliha Ekinci, Evren Atlihan Gundogdu, Derya İlem Özdemir and Makbule Asikoglu


Edited Volume and chapters are indexed in

  • Worldcat
  • OpenAIRE
  • Google Scholar
  • AZ ebsco
  • Base
  • CNKI

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