Molecular Modeling and Dynamics of Bioinorganic Systems

Front Matter....Pages i-xiii
Solution Structures Of Proteins Containing Paramagnetic Metal Ions....Pages 1-19
Modeling of Structures and Molecular Properties of Transition Metal Compounds — Toward Metalloprotein Modeling....Pages 21-47
Extending Molecular Mechanics Methods to the Descriptions of Transition Metal Complexes and Bond-Making and -Breaking Processes....Pages 49-75
A Novel Molecular Mechanics Strategy for Transition Metals Bound to Biological Molecules....Pages 77-103
Computational Analysis of Inorganic and Bioinorganic Nickel Complexes....Pages 105-129
Molecular Modeling of Platinum Complexes with Oligonucleotides: Methodological Lessons and Structural Insights....Pages 131-160
Metal Cations in Biological Systems: Modeling Metal Ions in Ionophores and DNA....Pages 161-166
The Role of Ca 2+ in the Binding of Carbohydrates to C-Type Lectins as Revealed by Molecular Mechanics and Molecular Dynamics Calculations....Pages 167-190
Molecular Dynamics Calculations on Metalloproteins....Pages 191-216
The Effective Crystal Field Methodology as Used to Incorporate Transition Metals Into Molecular Mechanics....Pages 217-232
Quantum Chemical Studies of Transition Metal Catalyzed Enzyme Reactions....Pages 233-253
Ab Initio and Density Functional Theory Applied to Models for the Oxo-Transfer Reaction of Dioxomolybdenum Enzymes....Pages 255-277
Quantum Mechanical Modeling of Active Sites in Metalloproteins. Electrostatic Coupling to the Protein/Solvent Environment....Pages 279-306
Semi-Empirical Mo Calculations on Enzyme Reaction Mechanisms....Pages 307-317
Normal Mode Analysis of Proteins to Interpret Resonant and Inelastic Scattering of γ Quanta....Pages 319-342
Computer Simulations of the Action of Metalloenzymes....Pages 343-359
The Role of the Protein in Modulating Cofactor Electrochemistry in Proteins: The Calculation of Electrostatic Forces....Pages 361-390
Molecular Dynamics Study of H93G Sperm Whale Deoxymyoglobin Mutants with Exogenous Proximal Ligands....Pages 391-417
The Role of Electrostatics at the Catalytic Metal Binding Site in Xylose Isomerase Action....Pages 419-439
Copper(II) and Zinc(II) Complexes of Peptides as Models for Collagenase Inhibitors....Pages 441-463
Back Matter....Pages 465-470