The Structure and Function of Blue Copper Proteins (U. Ryde,
M.H.M. Olsson and K. Pierloot). Introduction. Methods. Geometry. Electronic spectra. Reorganisation energies. Reduction potentials. Related proteins. Protein strain. Concluding remarks.
Myoglobin (D. Karancsi-Menyhárd, G. Keserü and G. Náray-Szabó). Introduction. Conformation and structural dynamics. Complexes with various ligands. Photodissociation. Recombination. Ligand migration. Mechanisms for Enzymatic Reactions Involving Formation or
Cleavage of O-O Bonds (P.E.M. Siegbahn and M.R.A. Blomberg). Introduction. Methods and models. Formation of O2. O-O bond cleavage. Conclusions. Catalytic Reactions of Radical Enzymes (F. Himo and L.A.
Eriksson). Introduction. Methodology. Galactose oxidase. Pyruvate formate-lyase. Ribonucleotide reductase. Concluding remarks. Theoretical Studies of Coenzyme B12-Dependent Carbon-Skeleton Rearrangements (D.M. Smith, S.D. Wetmore and L. Radom). Introduction. Background. Evaluation of theoretical techniques. 2-Methyleneglutarate mutase. Methylmalonyl-CoA mutase. Glutamate mutase. Comparison of the models for B12-dependent carbon-skeleton mutases. The partial-proton-transfer concept. Conclusions. Simulations of Enzymatic Systems: Perspectives from Car-Parinello Molecular Dynamics Simulations (P. Carloni and U. Rothlisberger). Introduction. Principles of the Car-Parinello method. Car-Parinello modelling of biological systems. Applications to non-enzymatic systems. Applications to enzymes. Outlook. Computational Enzymology: Protein Tyrosine Phosphatase Reactions (K. Kolmodin, V. Luzhkov and J. Åqvist). Introduction. Protein tyrosine phosphatase reactions. The empirical valence bond method. Reaction free ene