Research Catalog

Title

Structure and reactivity in aqueous solution : characterization of chemical and biological systems / Christopher J. Cramer, editor, Donald G. Truhlar, editor.

Publication

Washington, DC : American Chemical Society, 1994.

Items in the Library & Off-site

Holdings

Details

Additional Authors

• Cramer, Christopher J., 1961-
• Truhlar, Donald G., 1944-
• American Chemical Society. Division of Physical Chemistry.

Description

ix, 438 pages : illustrations; 24 cm.

Series Statement

ACS symposium series, 0097-6156 ; 568

Uniform Title

ACS symposium series ; 568.

Subject

• Solution (Chemistry) > Congresses

Note

• "Developed from a symposium sponsored by the Division of Physical Chemistry at the 207th national meeting of the American Chemical Society, San Diego, California, March 13-18, 1994."

Bibliography (note)

• Includes bibliographical references and indexes.

Contents

• 1. Structure and Reactivity in Aqueous Solution: An Overview / Christopher J. Cramer and Donald G. Truhlar -- 2. Application of Continuum Solvation Models Based on a Quantum Mechanical Hamiltonian / J. Tomasi -- 3. Solvation Modeling in Aqueous and Nonaqueous Solvents: New Techniques and a Reexamination of the Claisen Rearrangement / Joey W. Storer, David J. Giesen, Gregory D. Hawkins, Gillian C. Lynch, Christopher J. Cramer, Donald G. Truhlar and Daniel A. Liotard -- 4. Solvation Free Energies from a Combined Quantum Mechanical and Continuum Dielectric Approach / Carmay Lim, Shek Ling Chan and Philip Tole -- 5. Tests of Dielectric Model Descriptions of Chemical Charge Displacements in Water / Gregory J. Tawa and Lawrence R. Pratt -- 6. Calculations of Solvation Free Energies in Chemistry and Biology / A. Warshel and Z. T. Chu -- 7. Simulated Water Structure / E. Clementi and G. Corongiu.
• 8. The Dissociation of Water: Analysis of the CF1 Central Force Model of Water / Anna Nyberg and A. D. J. Haymet -- 9. Nonequilibrium Solvation for an Aqueous-Phase Reaction: Kinetic Isotope Effects for the Addition of Hydrogen to Benzene / Bruce C. Garrett and Gregory K. Schenter -- 10. Ionization of Acids in Water / Koji Ando and James T. Hynes -- 11. Water-Assisted Reactions in Aqueous Solution / Jean-Louis Rivail, Serge Antonczak, Christophe Chipot, Manuel F. Ruiz-Lopez and Leonid G. Gorb -- 12. Transition-State Structures: From Gas Phase to Solution / J. Bertran, J. M. Lluch, A. Gonzalez-Lafont, V. Dillet and V. Perez -- 13. Probing Solvation by Alcohols and Water with 7-Azaindole / F. Gai, R. L. Rich, Y. Chen and J. W. Petrich -- 14. Theoretical Models of Anisole Hydrolysis in Supercritical Water: Understanding the Effects of Pressure on Reactivity / Susan C. Tucker and Erin M. Gibbons.
• 15. Simulating Solvent Effects on Reactivity and Interactions in Ambient and Supercritical Water / Jiali Gao and Xinfu Xia -- 16. Factor Analysis of Solvent Effects on Reactions: Application to the Claisen Rearrangement / Joseph J. Gajewski and Nancy L. Brichford -- 17. Claisen Rearrangement of Allyl Vinyl Ether: Computer Simulations of Effects of Hydration and Multiple-Reactant Conformers / Daniel L. Severance and William L. Jorgensen -- 18. Case Studies in Solvation of Bioactive Molecules: Amiloride, a Sodium Channel Blocker, and [beta]-Cyclodextrin, an Enzyme Mimic / Carol A. Venanzi, Ronald A. Buono, Victor B. Luzhkov, Randy J. Zauhar and Thomas J. Venanzi -- 19. Designing Synthetic Receptors for Shape-Selective Hydrophobic Binding / Craig S. Wilcox, Neil M. Glagovich and Thomas H. Webb -- 20. Hydrophobic and Antihydrophobic Effects on Organic Reactions in Aqueous Solution / Ronald Breslow.
• 21. Enforced Hydrophobic Interactions and Hydrogen Bonding in the Acceleration of Diels - Alder Reactions in Water / Wilfried Blokzijl and Jan B. F. N. Engberts -- 22. Influence of Induced Water Dipoles on Computed Properties of Liquid Water and on Hydration and Association of Nonpolar Solutes / Daniel Van Belle, Martine Prevost, Guy Lippens and Shoshana J. Wodak -- 23. Hydrophobic Interactions from Surface Areas, Curvature, and Molecular Dynamics: Use of the Kirkwood Superposition Approximation To Assemble Solvent Distribution Functions from Fragments / Robert B. Hermann -- 24. Treatment of Hydration in Conformational Energy Calculations on Polypeptides and Proteins / Harold A. Scheraga -- 25. Hydrophobic-Hydrophilic Forces in Protein Folding / A. Ben-Naim -- 26. Molecular Dynamics Simulations of DNA and Protein-DNA Complexes Including Solvent: Recent Progress / D. L. Beveridge, K. J. McConnell, R. Nirmala, M. A. Young, S. Vijayakumar and G. Ravishanker.
• 27. Interaction of a Model Peptide with a Water-Bilayer System / A. Pohorille and M. A. Wilson -- 28. A Molecular Model for an Electron-Transfer Reaction at the Water-1,2-Dichloroethane Interface / Ilan Benjamin.

ISBN

0841229805

LCCN

94029430

OCLC

• 30891920
• ocm30891920

Owning Institutions

Columbia University Libraries