| Molecular Conformation and Electronic Structure of Biomolecules |
| Electoweak Quantum Chemistry and the dynamics of Parity Violation in Chiral Molecules / Martin Quack |
| Characterization of Protein Folding/Unfolding at Atomic Resolution / R. Day ; V. Daggett |
| The Role of Attractive Forces on the Dewetting of Large Hydrophotic Solutes / Niharendu Choudbury ; B. Montgomery Pettit |
| Structure and Mechanism of the Atpase VCP/P97: Computational Challenges for Structure Determination at Low Resolution / A.T. Brunger ; B. DeLaBarre |
| Theoretical Analysis of Mechanochemical Coupling in the Biomolecular Motor Myosin / Q. Cui |
| Molecular Dynamics and Neutron Diffraction Studies of the Structuring of Water By Carbohydrates and Other Solutes / J.W. Brady ; P.E. Mason ; G.W. Neilson ; J.E. Enderby ; M.-L. Saboungi ; K. Ueda ; K.J. Naidoo |
| Chemical Reactivity in Biological Surroundings |
| From Prion Protein to Anticancer Drugs: QM/MM Carparrinello Simulations of Biological Systems with Transition Metal Ions / M.C. Colombo ; C. Gossens ; I. Tavernelli ; U. Rothlisberger |
| Simulations of Enzyme Reaction Mechanisms in Active Sites: Accounting for an Environment Which is Much More Than a Solvent Perturbation / Jill E. Gready ; Ivan Rostov ; Peter L. Cummins |
| Theoretical Studies of Photodynamic Drugs and Phototoxic Reactions / Rita C. Guedes ; Xiao Yi Li ; Daniel dos Santos ; Leif A. Eriksson |
| Acid/Base Properties of Radicals Involved in Enzyme-Mediated 1,2-Migration Reactions / K. Nakata ; H. Zipse |
| Development of a Heterogeneous Dielectric Generalized Born Model for the Implicit Modeling of Membrane Environments / M. Feig ; S. Tanizaki |
| 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 / S. Hofinger |
| Intrinsic Isotope Effects- the Holy Graal of Studies of Enzyme-Catalyzed Reactions / A. Dybala-Defratyka ; R. A. Kwiecien ; D. Sicinska ; P. Paneth |
| Suicide in Activation in the Coenzyme B12-Dependent Enzyme Diol Dehydratase / Gregory M. Sandala ; David M. Smith ; Michelle L. Coote ; Leo Radom |
| Simulations of Phosporyl Transfer Reactons Using Multiscale Quantum Models / Brent. A. Gregersen ; Timothy J. Giese ; Yun Liu ; Evelyn Mayaan ; Kwangho Nam ; Kevin Range ; Darrin M. York |
| Selectivity and Affinity of Matrix Metalloproteinase Inhibitors / V. Lukacova ; A. Khandelwal ; Y. Zhang ; D. Comez ; D.M. Kroll ; S. Balaz |
| Investigations of Catalytic Reaction Mechanisms of Biological Macromolecules By Using First Principles and Combined Classical Molecular Dynamics Methods / Mauro Boero ; Masaru Tateno |
| Toward Drug Discovery |
| Changing Paradigms in Drug Discovery / Hugo Kubinyi |
| A Tale of Two States: Reactivity of Cytocrome P450 Enzymes / S. Shaik |
| The Role and Limitations of Computational Chemistry in Drug Discovery / Mike Hann |
| Improving Catalytic Antibodies By Means of Computational Techniques / Sergio Marti ; Juan Andres ; Vicent Moliner ; Estanislao Silla ; Inaki Tunon ; Juan Bertran |
| The "Theoretical" Chemistry of Alzheimer's Disease: The Radical Model / Patrick Brunelle ; Duilio F. Raffa ; Gail A. Rickard ; Rodolfo Gomez-Balderas ; David A. Armstrong ; Arvi Rauk |
| Mechanistic Modeling in Drug Discovery: MMP-3 and the Herg Channel as Examples / Jian Li ; Ramkumar Rajamani ; 1 Brett A. Tounge ; Charles H. Reynolds |
| Subject Index |
| Molecular Conformation and Electronic Structure of Biomolecules |
| Electoweak Quantum Chemistry and the dynamics of Parity Violation in Chiral Molecules / Martin Quack |
| Characterization of Protein Folding/Unfolding at Atomic Resolution / R. Day ; V. Daggett |
| The Role of Attractive Forces on the Dewetting of Large Hydrophotic Solutes / Niharendu Choudbury ; B. Montgomery Pettit |
| Structure and Mechanism of the Atpase VCP/P97: Computational Challenges for Structure Determination at Low Resolution / A.T. Brunger ; B. DeLaBarre |
| Theoretical Analysis of Mechanochemical Coupling in the Biomolecular Motor Myosin / Q. Cui |
