Molecular Modeling and Dynamics of Bioinorganic Systems

1 Solution Structures of Proteins Containing Paramagnetic Metal Ions.- 2 Modeling of Structures and Molecular Properties of Transition Metal Compounds — Toward Metalloprotein Modeling.- 3 Extending Molecular Mechanics Methods to the Descriptions of Transition Metal Complexes and Bond-Making and -Breaking Processes.- 4 A Novel Molecular Mechanics Strategy for Transition Metals Bound to Biological Molecules.- 5 Computational Analysis of Inorganic and Bio-Inorganic Nickel Complexes.- 6 Molecular Modeling of Platinum Complexes with Oligonucleotides: Methodological Lessons and Structural Insights.- 7 Metal Cations in Biological Systems: Modeling Metal Ions in lonophores and DNA.- 8 The Role of Ca2+ in the Binding of Carbohydrates to C-Type Lectins as Revealed by Molecular Mechanics and Molecular Dynamics Calculations.- 9 Molecular Dynamics Calculations on Metalloproteins.- 10 The Effective Crystal Field Methodolgy as Used to Incorporate Transition Metals Into Molecular Mechanics.- 11 Quantum Chemical Studies of Transition Metal Catalyzed Enzyme Reactions.- 12 Ab Initio and Desity Functional Theory Applied to Models for the Oxo Transfer Reaction of Dioxomolybdenum Enzymes.- 13 Quantum Mechanical Modeling of Active Sites in Metalloproteins. Electrostatic Coupling to the Protein/Solvent Environment.- 14 Semi-empirical MO Calculations on Enzyme Reaction Mechanisms.- 15 Normal Mode Analysis of Proteins to Interpret Resonant and Inelastic Scattering of ? Quanta.- 16 Computer Simulations of the Action of Metalloenzymes.- 17 The Role of the Protein in Modulating Cofactor Electrochemistry in Proteins: The Calculation of Electrostatic Forces.- 18 Molecular Dynamics Study of H93G Sperm Whale Deoxymyoglobin Mutants with Exogenous Proximal Ligands.- 19 The Role of Electrostatics atthe Catalytic Metal Binding Site in Xylose Isomerase Action.- 20 Copper(II) and Zinc(lI) Complexes of Peptides as Models for Collagenase Inhibitors.