3. Conformational Aspects and Molecular Dynamics Simulations of Peptide Hybrid Materials

From Methods and Concepts to Applications

  1. Carlos Alemán6,
  2. Alberto Bianco7 and
  3. Mariano Venanzi8
  1. Carlos Alemán1,2,
  2. Oscar Bertran3,
  3. Jordi Casanovas4,
  4. Juan Torras5,
  5. Guillermo Revilla-López1 and
  6. David Zanuy1

Published Online: 27 MAR 2013

DOI: 10.1002/9781118592403.ch3

Peptide Materials: From Nanostructures to Applications

Peptide Materials: From Nanostructures to Applications

How to Cite

Alemán, C., Bertran, O., Casanovas, J., Torras, J., Revilla-López, G. and Zanuy, D. (2013) Conformational Aspects and Molecular Dynamics Simulations of Peptide Hybrid Materials, in Peptide Materials: From Nanostructures to Applications (eds C. Alemán, A. Bianco and M. Venanzi), John Wiley & Sons, Chichester, UK. doi: 10.1002/9781118592403.ch3

Editor Information

  1. 6

    Department of Chemical Engineering ETSEIB, Polytechnic University of Catalonia, Spain

  2. 7

    Institut de Biologie Moléculaire et Cellulaire, CNRS, France

  3. 8

    Department of Chemical Sciences and Technologies, University of Rome Tor Vergata, Italy

Author Information

  1. 1

    Departament d'Enginyeria Química, E.T.S d'Enginyers Industrials de Barcelona, Universitat Politècnica de Catalunya, Spain

  2. 2

    Center for Research in Nano-Engineering, Universitat Politècnica de Catalunya, Spain

  3. 3

    Departament de Física Aplicada, EEI, Universitat Politècnica de Catalunya, Spain

  4. 4

    Departament de Química, Escola Politècnica Superior, Universitat de Lleida, Spain

  5. 5

    Departament d'Enginyeria Química, EEI, Universitat Politècnica de Catalunya, Spain

Publication History

  1. Published Online: 27 MAR 2013
  2. Published Print: 6 MAY 2013

ISBN Information

Print ISBN: 9781119953739

Online ISBN: 9781118592403

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Keywords:

  • amino acids;
  • computational chemistry;
  • conformational analysis;
  • hybrid materials;
  • molecular dynamics;
  • molecular mechanics;
  • molecular modeling;
  • peptide;
  • peptide design;
  • quantum mechanics

Summary

This chapter presents the principles and concepts of the main computational methodologies currently used to explore the conformational preferences of peptides and peptide-containing hybrid systems. Results derived from the conformational samplings of a large number of peptides with different sizes have been used to illustrate the strengths and weaknesses of the different computational approaches. Both concepts and examples have been presented considering a pedagogic level suitable for researchers interested in the application of computational tools to investigate peptide materials.