Protein Modelling

  • Gábor Náray-Szabó

Table of contents

  1. Front Matter
    Pages i-viii
  2. Gábor Náray-Szabó
    Pages 1-4
  3. Imre Jákli, András Perczel, Béla Viskolcz, Imre G. Csizmadia
    Pages 5-50
  4. György G. Ferenczy, Gábor Náray-Szabó
    Pages 71-89
  5. Oleg Khoruzhii, Oleg Butin, Alexey Illarionov, Igor Leontyev, Mikhail Olevanov, Vladimir Ozrin et al.
    Pages 91-134
  6. G. Matthias Ullmann, Elisa Bombarda
    Pages 135-163
  7. Alejandro Giorgetti, Paolo Carloni
    Pages 165-174
  8. Robin Oliver, Robin A. Richardson, Ben Hanson, Katherine Kendrick, Daniel J. Read, Oliver G. Harlen et al.
    Pages 175-197
  9. Gábor E. Tusnády, Dániel Kozma
    Pages 199-221
  10. Petra Rovó, Dóra K. Menyhárd, Gábor Náray-Szabó, András Perczel
    Pages 223-248
  11. N. F. Brás, N. M. F. S. A. Cerqueira, S. F. Sousa, P. A. Fernandes, M. J. Ramos
    Pages 249-286
  12. Ákos Tarcsay, György M. Keserű
    Pages 287-322
  13. Back Matter
    Pages 323-329

About this book


In this volume, a detailed description of cutting-edge computational methods applied to protein modelling as well as specific applications are presented. Chapters include: quantum mechanical calculations on small protein models, the application of Car-Parrinello simulations to enzyme mechanisms, recent development of QM/MM methods, polarizable force fields, protein electrostatics, coarse-grained models, structure prediction of transmembrane proteins, molecular dynamics related to NMR spectroscopy, ligand docking, finite element methods for proteins as well as absorption-distribution-metabolism-excretion-toxicity prediction based on protein structures. An emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight into up-to-date protein modelling. A large number of descriptive, colour figures will allow the reader to get a pictorial representation of complicated structural issues.


Enzymes Mode of Action Protein Design Protein Dynamics and Function Protein Modelling Software

Editors and affiliations

  • Gábor Náray-Szabó
    • 1
  1. 1.Chemistry DepartmentEotvos Lorand UniversityBudapestHungary

Bibliographic information