Contetnts(1)

Contents

Colour Illustrations.......................................... XI-XVI

1    Introduction to Computer Simulation: Methods and Applications......    1

Julia M. Goodfellow and Mark A. Williams

2 Modelling Protein Structures ...................................... 9

Tim J. P. Hubbard and Arthur M. Lesk

3    Molecular Dynamics Simulations of Peptides........................ 37

D.    J. Osguthorpe and P. K. C. Paul

4    Molecular Dynamics and Free Energy Calculations Applied to the

Enzyme Barnase and One of its Stabiłity Mutants.................... 61

Shoshana J. Wodak, Daniel van Belle, and Martine Prevost

5    The Use of Molecular Dynamics Simulations for Modelling

Nucleic Acids.................................................... 103

E.    Westhof, C. Rubin-Carrez, and V. Fritsch

6    Theory of Transport in łon Channels............................... 133

Benoit Roux

7    Molecular Modelling and Simulations of Major Histocompatibility

Complex Class I Protein-Peptide Interactions........................ 171

Christopher J. Thorpe and David S. Moss

8    Path Energy Minimization: A New Method for the Simulation of

Conformational Transitions of Large Molecules...................... 215

Oliver S. Smart

241

Index