Open access peer-reviewed Edited Volume

Molecular Dynamics

Studies of Synthetic and Biological Macromolecules

Edited by Lichang Wang

Southern Illinois University Carbondale, United States of America

Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This second book begins with an introduction of molecular dynamics simulations to macromolecules and then illustrates the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules, plasmas, and nanomachines. Coverage of this book includes: Complex formation and dynamics of polymers Dynamics of lipid bilayers, peptides, DNA, RNA, and proteins Complex liquids and plasmas Dynamics of molecules on surfaces Nanofluidics and nanomachines

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Molecular DynamicsStudies of Synthetic and Biological MacromoleculesEdited by Lichang Wang

Published: April 11th 2012

DOI: 10.5772/2652

ISBN: 978-953-51-0444-5

eBook (PDF) ISBN: 978-953-51-5271-2

Copyright year: 2012

Books open for chapter submissions

42591 Total Chapter Downloads

17 Crossref Citations

54 Web of Science Citations

58 Dimensions Citations


Open access peer-reviewed

1. Introduction to Molecular Dynamics Simulations: Applications in Hard and Soft Condensed Matter Physics

By Martin Oliver Steinhauser


Open access peer-reviewed

2. Molecular Dynamics Simulation of Synthetic Polymers

By Claudia Sandoval


Open access peer-reviewed

3. Backbone Connectivity and Collective Aggregation Phenomena in Polymer Systems

By Wen-Jong Ma and Chin-Kun Hu


Open access peer-reviewed

4. Molecular Dynamics Simulation of Permeation in Polymers

By Hossein Eslami and Nargess Mehdipour


Open access peer-reviewed

5. M.DynaMix Studies of Solvation, Solubility and Permeability

By Aatto Laaksonen, Alexander Lyubartsev and Francesca Mocci


Open access peer-reviewed

6. Practical Estimation of TCR-pMHC Binding Free-Energy Based on the Dielectric Model and the Coarse-Grained Model

By Hiromichi Tsurui and Takuya Takahashi


Open access peer-reviewed

7. An Assessment of the Conformational Profile of Neuromedin B Using Different Computational Sampling Procedures

By Parul Sharma, Parvesh Singh, Krishna Bisetty and Juan J Perez


Open access peer-reviewed

8. Essential Dynamics on Different Biological Systems: Fis Protein, tvMyb1 Transcriptional Factor and BACE1 Enzyme

By Lucas J. Gutiérrez, Ricardo D. Enriz and Héctor A. Baldoni


Open access peer-reviewed

9. MM-GB(PB)SA Calculations of Protein-Ligand Binding Free Energies

By Joseph M. Hayes and Georgios Archontis


Open access peer-reviewed

10. Micro-Heterogeneity in Complex Liquids

By Aurélien Perera, Bernarda Kežić, Franjo Sokolić and Larisa Zoranić


Open access peer-reviewed

11. Application of Molecular Dynamics Simulations to Plasma Etch Damage in Advanced Metal-Oxide-Semiconductor Field-Effect Transistors

By Koji Eriguchi


Open access peer-reviewed

12. Molecular Dynamics Simulations of Complex (Dusty) Plasmas

By Céline Durniak and Dmitry Samsonov


Open access peer-reviewed

13. Studies of Cardio Toxin Protein Adsorption on Mixed Self-Assembled Monolayers Using Molecular Dynamics Simulations

By Shih-Wei Hung, Pai-Yi Hsiao and Ching-Chang Chieng


Open access peer-reviewed

14. Simulations of Unusual Properties of Water Inside Carbon Nanotubes

By Yoshimichi Nakamura and Takahisa Ohno


Open access peer-reviewed

15. Applications of All-Atom Molecular Dynamics to Nanofluidics

By Mauro Chinappi


Open access peer-reviewed

16. Analysis of the Atomization Process by Molecular Dynamics Simulation

By Yeh Chun-Lang


Open access peer-reviewed

17. Molecular Dynamics Simulation of Nanoscale Machining

By Akinjide Oluwajobi


Open access peer-reviewed

18. High-Throughput Simulations of Protein Dynamics in Molecular Machines: The ‘Link’ Domain of RNA Polymerase

By Robert O. J. Weinzierl


Edited Volume and chapters are indexed in

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

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