Optimization in Computational Chemistry and Molecular Biology

Local and Global Approaches

  • C. A. Floudas
  • P. M. Pardalos

Part of the Nonconvex Optimization and Its Applications book series (NOIA, volume 40)

Table of contents

  1. Front Matter
    Pages i-vii
  2. Aqil Azmi, Richard H. Byrd, Elizabeth Eskow, Robert B. Schnabel, Silvia Crivelli, Thomas M. Philip et al.
    Pages 1-18
  3. Andrew T. Phillips, J. Ben Rosen, Ken A. Dill
    Pages 47-55
  4. William Seffens, David Digby
    Pages 131-140
  5. M. G. Ierapetritou, I. P. Androulakis, D. S. Monos, C. A. Floudas
    Pages 157-189
  6. Julie C. Mitchell, Andrew T. Phillips, J. Ben Rosen, Lynn F. Ten Eyck
    Pages 191-207
  7. William E. Hart, Chris Rosin, Richard K. Belew, Garrett M. Morris
    Pages 209-229
  8. Sheldon Dennis, Carlos J. Camacho, Sandor Vajda
    Pages 243-261
  9. Back Matter
    Pages 341-342

About this book


Optimization in Computational Chemistry and Molecular Biology: Local and Global Approaches covers recent developments in optimization techniques for addressing several computational chemistry and biology problems. A tantalizing problem that cuts across the fields of computational chemistry, biology, medicine, engineering and applied mathematics is how proteins fold. Global and local optimization provide a systematic framework of conformational searches for the prediction of three-dimensional protein structures that represent the global minimum free energy, as well as low-energy biomolecular conformations.
Each contribution in the book is essentially expository in nature, but of scholarly treatment. The topics covered include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking.
Audience: The book is addressed not only to researchers in mathematical programming, but to all scientists in various disciplines who use optimization methods in solving problems in computational chemistry and biology.


algorithm algorithms database databases global optimization linear optimization local optimization modeling molecular dynamics optimization programming simulation statistics thermodynamics visualization

Editors and affiliations

  • C. A. Floudas
    • 1
  • P. M. Pardalos
    • 2
  1. 1.Princeton UniversityUSA
  2. 2.University of FloridaUSA

Bibliographic information

  • DOI
  • Copyright Information Springer-Verlag US 2000
  • Publisher Name Springer, Boston, MA
  • eBook Packages Springer Book Archive
  • Print ISBN 978-1-4419-4826-7
  • Online ISBN 978-1-4757-3218-4
  • Series Print ISSN 1571-568X
  • Buy this book on publisher's site