DL/SCI/R27

MOLECULAR SIMULATION AND PROTEIN CRYSTALLOGRAPHY

January, 1989

 

Preface

(iii)

Protein structure refinement by molecular dynamics techniques

P. Gros, M. Fujinaga, A. Mattevi, F.M.D. Vellieux, W.F. van Gunsteren and W.G.J. Hol, University of Groningen

1

Crystallographic refinement by simulated annealing

W.I. Weis and A.T. Brünger, Yale University

16

Experiences in the use of restrained dynamic refinement

G. Taylor, Laboratory of Molecular Biophysics, Oxford

29

Crystallographic refinement using molecular dynamics: an application to serum transferrin

H. Jhoti, Birkbeck College, London

42

Computer simulations of many particle systems

I.Haneef, University of Leeds

54

Conformational variability of insulin: a molecular dynamics study

L. Caves, University of York

64

Structure determination from NMR conformational data by molecular dynamics calculations

M. Nilges, A.M. Gronenborn and G.M. Clore, NIH, Bethesda

74

The calculation of protein structure using NMR data

T.S. Harvey, University of Oxford

84

Protein structures from simulated NMR databases

R.M. Esnouf, Laboratory of Molecular Biophysics, Oxford

92

On the treatment of disorder in protein refinement: some preliminary results

J. Kuriyan, The Rockefeller University

103

An assessment of the program XPLOR as a tool for structure refinement at initial and final stages

E.J. Dodson and J.P. Turkenburg, University of York

113