Molecular Modeling and Dynamics of Bioinorganic Systems

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