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Computer Simulations of Protein Structures and Interactions

  • S. Fraga
  • J. M. R. Parker
  • J. M. Pocock

Part of the Lecture Notes in Chemistry book series (LNC, volume 66)

Table of contents

  1. Front Matter
    Pages I-XII
  2. Introduction

    1. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 1-2
  3. Protein Folding

    1. Front Matter
      Pages 3-3
    2. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 4-25
  4. Theoretical Formulation

    1. Front Matter
      Pages 26-26
    2. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 27-57
    3. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 58-70
    4. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 71-97
    5. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 98-127
    6. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 128-129
  5. Experimental and Theoretical Data

    1. Front Matter
      Pages 130-130
    2. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 131-138
  6. Modeling of Isolated Systems and Associations

    1. Front Matter
      Pages 139-139
    2. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 140-163
    3. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 164-195
    4. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 196-213
  7. Applications

    1. Front Matter
      Pages 214-214
    2. S. Fraga, J. M. R. Parker, J. M. Pocock
      Pages 215-234
  8. Back Matter
    Pages 235-284

About this book

Introduction

Lecture Notes in Chemistry Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs, vaccines, and industrial enzymes. Computer assisted simulations play an important role, as an auxiliary tool, in this task. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations will allow the reader to obtain a perspective of the possible deficiencies and difficulties and approach the task with realistic expectations. Examples from the authors laboratories, as well as from the literature provide useful information.

Keywords

Interactions Interaktion Modeling Modell-Bildung Peptide Protein Proteine Structures Strukturen databases

Authors and affiliations

  • S. Fraga
    • 1
    • 2
  • J. M. R. Parker
    • 3
  • J. M. Pocock
    • 4
  1. 1.Department of ChemistryUniversity of AlbertaEdmontonCanada
  2. 2.Departamento de Química Física AplicadaUniversidad Autónoma de MadridCanto Blanco (Madrid)Spain
  3. 3.Alberta Peptide Institute and Department of BiochemistryUniversity of AlbertaEdmontomCanada
  4. 4.Department of BiochemistryUniversity of DundeeDundeeScotland, UK

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-51499-9
  • Copyright Information Springer-Verlag Berlin Heidelberg 1995
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-540-60133-3
  • Online ISBN 978-3-642-51499-9
  • Series Print ISSN 0342-4901
  • Series Online ISSN 2192-6603
  • Buy this book on publisher's site
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