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Upcoming symposium of interest (fwd)

Sender: Christopher J Cramer <cramer@maroon.tc.umn.edu>
Subject: Upcoming symposium of interest


STRUCTURE AND REACTIVITY IN AQUEOUS SOLUTION

Symposium to be held at the San Diego meeting of the
American Chemical Society, Spring 1994

(Final program information, resgistration information, etc. may be found in
the February 7 issue of Chemical & Engineering News)

Monday Morning, March 14, 1994

Structure and Reactivity in Aqueous Solution. Session I. Energetics.
Session Chair:  Prof. Donald Truhlar (University of Minnesota, Dept. of
Chemistry)

Prof. Jacopo Tomasi (University of Pisa, Dept. of Chemistry and Industrial
Chemistry)
When and How to Use Continuum Solvation Models Based on a Quantum Mechanical
Hamiltonian

Prof. Michael C. Zerner (University of Florida, Dept. of Chemistry)
Modeling Electronic Spectroscopy in Solution

Dr. Daniel A. Liotard (University of Bordeaux, Laboratory of Theoretical
Chemistry)
Implementation and Results of Quantum Mechanical Continuum Solvation Models

Prof. Anthony D. J. Haymet (University of Sydney, School of Chemistry)
The Dissociation of Water:  Analysis of the CF1 Central Force Model of Water

contributed - Dr. Lawrence Pratt and Dr. Greg Tawa (Los Alamos National
Laboratory)
Calculation of Electrostatic Contributions to Solvation Free
Energies  Using Continuum Models of Solvation

Structure and Reactivity in Aqueous Solution. Session II. Dynamics.
Session Chair:  Prof. Christopher Cramer (University of Minnesota, Dept. of
Chemistry)

Prof. Carmay Lim (University of Toronto, Dept. of Medical Genetics)
A Combined Quantum Mechanical and Continuum Dielectric Approach to Treating
Reactions in Solution

Dr. Enrico Clementi (Studi Superiori Sardegna, Centro Ricerca Sviluppo)
A Liquid Water Model and Solution Studies from Molecular Dynamics with
Quantum Mechanically Derived Potentials

Prof. James T. Hynes (University of Colorado, Dept. of Chemistry and
Biochemistry)
How Do Acids Ionize in Water?

Dr. Bruce C. Garrett (Pacific Northwest Laboratories)
Effects of Nonequilibrium Solvation on Rates of Reaction in Aqueous Solution

contributed - Benjamin J. Schwartz and Prof. Peter J. Rossky (UT Austin,
Dept. of Chemistry)
Quantum Nonadiabatic Simulation of the Aqueous Solvated Electron :
Transient Spectroscopy and Solvation Dynamics


Tuesday Morning, March 15, 1994

Structure and Reactivity in Aqueous Solution. Session III. Organic Reactions
1.
Session Chair:  Dr. George Famini (U.S. Army ERDEC)

Prof. Arieh Warshel (University of Southern California, Dept. of Chemistry)
Semiempirical and Ab Initio Approaches for Simulation of Chemical Processes
in Solution

Prof. Susan C. Tucker (University of California Davis, Dept. of Chemistry)
Theoretical Models of Anisole Hydrolysis in Supercritical Water

Prof. Jiali Gao (State University of New York Buffalo, Dept. of Chemistry)
Simulating Chemical Reactions in Solution with the Combined Quantum
Mechanical and Classical Approach

Dr. Juan Bertran (Autonomous University of Barcelona, Dept. of Chemistry)
Transition State Structures:  From Gas Phase to Solution

contributed - Dr. V. B. Luzhkov and Prof. Carol A. Venanzi (NJIT, Dept. of
Chemistry)
AM1/Langevin Dipole Study of Phenyl Ester Cleavage by
Beta-Cyclodextrin


Tuesday Afternoon, March 15, 1994

Structure and Reactivity in Aqueous Solution. Session IV. Organic Reactions
2.
Session Chair:  Dr. James Damewood (Zeneca Pharmaceuticals)

Prof. William L. Jorgensen (Yale University, Dept. of Chemistry)
Organic Reactions and Interactions in Water

Dr. Jean-Louis Rivail (University of Nancy I, Laboratory of Theoretical
Chemistry)
Water Assisted Reactions in Aqueous Solution

Prof. Craig Wilcox (University of Pittsburgh, Dept. of Chemistry)
Synthetic Systems for Molecular Recognition and Self-Assembly in Aqueous
Solutions

Prof. Joseph J. Gajewski (Indiana University, Dept. of Chemistry)
Factor Analysis of Solvent Effects on Reactions:  Applications to the Claisen
Rearrangement


Wednesday Morning, March 16, 1994

Structure and Reactivity in Aqueous Solution. Session V. Hydrophobic Effects.
Session Chair:  Prof. Dev Thirumalai (University of Maryland, Dept. of
Chemistry)

Prof. Ronald Breslow (Columbia University, Department of Chemistry)
Hydrophobic and Antihydrophobic Effects on Organic Reactions in Aqueous
Solutions

Prof. Jan. B. F. N. Engberts (University of Groningen, Department of
Chemistry)
Enforced Hydrophobic Interactions in the Acceleration of Diels-Alder
Reactions in Water

Dr. Shoshana Wodak (Free University of Brussels, Institute for Study of the
Conformation of Biological Macromolecules)
Influence of Water Models on Computed Hydration and Association Properties of
Non-polar Solutes

Dr. Robert B. Hermann (Eli Lilly Research Laboratories)
Development of Surface Area Methods for the Calculation of Hydrophobic
Interactions 

contributed - Erik M. Boczko and Prof. Charles. L. Brooks III (CMU, Dept. of
Chemistry)
The Unfolding Free Energy Surface for a 48 Residue Three Helix
Bundle

Thursday Morning, March 17, 1994

Structure and Reactivity in Aqueous Solution. Session VI. Proteins.
Session Chair:  Prof. Jeff Skolnick (Scripps Research Institute)

Prof. Ken Merz and Dr. David S. Hartsough (Penn State University, Dept. of
Chemistry)
Protein Dynamics in Aqueous and Non-aqueous Environments

Prof. Harold Scheraga (Cornell University, Dept. of Chemistry)
Hydration of Amino Acids and Polypeptides

Prof. Lee Walters (Scripps Research Institute, Dept. of Molecular Biology)
Infrared Studies of Solvation Shell Hydrogen Bonding:  Implications for
Understanding Hydrophobic and Hofmeister Effects

Prof. Jake W. Petrich (Iowa State University, Dept. of Chemistry)
Probing Solvation by Alcohols and Water with 7-Azaindole

contributed - Dr. S. B. Zhu, Dr. Michael R. Philpott, and Dr. J. N. Glosli
(IBM Almaden)
Structure of Hydradtion Shells Near Surfaces


Thursday Afternoon, March 17, 1994

Structure and Reactivity in Aqueous Solution. Session VII. DNA, Interfaces,
and Electron Transfer.
Session Chair:  Prof. Max Berkowitz (University of North Carolina, Dept. of
Chemistry)

Prof. Andrew Pohorille (UCSF, Dept. of Pharmaceutical Chemistry
Molecular Dynamics Studies of Structure and Functions of Water-membrane
Interfaces

Prof. Ilan Benjamin (University of California, Santa Cruz, Dept. of
Chemistry)
Dynamics of Electron Transfer across the Water-Metal Interface

X. Song and Prof. Rudolph A. Marcus (Caltech, Division of Chemistry)
Dynamics of Electron Transfers in Aqueous Solution

Prof. D. Beveridge, B. Nirmala, K. McConnel, M. Young, and G. Ravishanker
(Wesleyan University, Dept. of Chemistry)
Molecular Dynamics of DNA Including Water and Counterions

-- 

Christopher J. Cramer
University of Minnesota
Department of Chemistry
207 Pleasant St. SE
Minneapolis, MN 55455-0431
(612) 624-0859