Molecular Modeling and Dynamics of Bioinorganic Systems

Preface. 1. Solution Structures of Proteins Containing Paramagnetic Metal Ions; I. Bertini, A. Rosato. 2. Modeling of Structures and Molecular Properties of Transition Metal Compounds - Toward Metalloprotein Modeling; P. Comba. 3. Extending Molecular Mechanics Methods to the Descriptions of Transition Metal Complexes and Bond-Making and -Breaking Processes; C.R. Landis, et al. 4. A Novel Molecular Mechanics Strategy for Transition Metals Bound to Biological Molecules; R.J. Deeth, et al. 5. Computational Analysis of Inorganic and Bio-Inorganic Nickel Complexes; C. Csiki, et al. 6. Molecular Modeling of Platinum Complexes with Oligonucleotides: Methodological Lessons and Structural Insights; M.-A. Elizondo-Riojas, et al. 7. Metal Cations in Biological Systems: Modeling Metal Ions in Ionophores and DNA; P. Kollman. 8. The Role of Ca2+ in the Binding of Carbohydrates to C-Type Lectins as Revealed by Molecular Mechanics and Molecular Dynamics Calculations; C.-W. von der Lieth. 9. Molecular Dynamics Calculations on Metalloproteins; L. Banci, G.G. Savellini. 10. The Effective Crystal Field Methodology as used to Incorporate Transition Metals into Molecular Mechanics; A.L. Tchougréeff. 11. Quantum Chemical Studies of Transition Metal Catalyzed Enzyme Reactions; P.E.M. Siegbahn. 12. Ab Initio and Density Functional Theory Applied to Models for the Oxo Transfer Reaction of Dioxomolybdenum Enzymes; S. Zaric, M.B. Hall. 13. Quantum Mechanical Modeling of Active Sites in Metalloproteins. Electrostatic Coupling to the Protein/Solvent Environment; J. Li, et al. 14. Semi-Empirical MOCalculations on Enzyme Reaction Mechanisms; T. Clark, et al. 15. Normal Mode Analysis of Proteins to Interpret Resonant and Inelastic Scattering of &ggr; Quanta; E.W. Knapp, et al. 16. Computer Simulations of the Action of Metalloenzymes; A. Warshel. 17. The Role of the Protein in Modulating Cofactor Electrochemistry in Proteins: The Calculation of Electrostatic Forces; M.R. Gunner, E. Alexov. 18. Molecular Dynamics Study of H93G Sperm Whale Deoxymyoglobin Mutants with Exogenous Proximal Ligands; W. Nowak. 19. The Role of Electrostatics at the Catalytic Metal Binding Site in Xylose Isomerase Action; B. Asbóth, et al. 20. Copper(II) and Zinc(II) Complexes of Peptides as Models for Collagenase Inhibitors; K. Várnagy, H. Süli-Vargha. Subject Index.