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Molecular Conformation and Electronic Structure of Biomolecules | |
Electoweak Quantum Chemistry and the dynamics of Parity Violation in Chiral Molecules | p. 3 |
Characterization of Protein Folding/Unfolding at Atomic Resolution | p. 39 |
The Role of Attractive Forces on the Dewetting of Large Hydrophotic Solutes | p. 49 |
Structure and Mechanism of the Atpase VCP/P97: Computational Challenges for Structure Determination at Low Resolution | p. 58 |
Theoretical Analysis of Mechanochemical Coupling in the Biomolecular Motor Myosin | p. 66 |
Molecular Dynamics and Neutron Diffraction Studies of the Structuring of Water By Carbohydrates and Other Solutes | p. 76 |
Chemical Reactivity in Biological Surroundings | |
From Prion Protein to Anticancer Drugs: QM/MM Carparrinello Simulations of Biological Systems with Transition Metal Ions | p. 85 |
Simulations of Enzyme Reaction Mechanisms in Active Sites: Accounting for an Environment Which is Much More Than a Solvent Perturbation | p. 101 |
Theoretical Studies of Photodynamic Drugs and Phototoxic Reactions | p. 119 |
Acid/Base Properties of Radicals Involved in Enzyme-Mediated 1,2-Migration Reactions | p. 132 |
Development of a Heterogeneous Dielectric Generalized Born Model for the Implicit Modeling of Membrane Environments | p. 141 |
Assessment and Tuning of a Poisson Boltzmann Program that Utilizes the Specialized Computer Chip MD-GRAPE-2 and Analysis of the Effect of Counter Ions | p. 151 |
Intrinsic Isotope Effects- the Holy Graal of Studies of Enzyme-Catalyzed Reactions | p. 163 |
Suicide in Activation in the Coenzyme B12-Dependent Enzyme Diol Dehydratase | p. 174 |
Simulations of Phosporyl Transfer Reactons Using Multiscale Quantum Models | p. 181 |
Selectivity and Affinity of Matrix Metalloproteinase Inhibitors | p. 193 |
Investigations of Catalytic Reaction Mechanisms of Biological Macromolecules By Using First Principles and Combined Classical Molecular Dynamics Methods | p. 206 |
Toward Drug Discovery | |
Changing Paradigms in Drug Discovery | p. 219 |
A Tale of Two States: Reactivity of Cytocrome P450 Enzymes | p. 233 |
The Role and Limitations of Computational Chemistry in Drug Discovery | p. 249 |
Improving Catalytic Antibodies By Means of Computational Techniques | p. 261 |
The "Theoretical" Chemistry of Alzheimer's Disease: The Radical Model | p. 269 |
Mechanistic Modeling in Drug Discovery: MMP-3 and the Herg Channel as Examples | p. 283 |
Subject Index | p. 289 |
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