Subject: San Diego ACS symposium of interest

From: Christopher Cramer <[email-masked]>
Date: Mon, 17 Jan 94 10:07:55 CST

FYI,

Structure and Reactivity in Aqueous Solution

Symposium to be held at the San Diego meeting of the
American Chemical Society, Spring 1994
(Chris Cramer and Don Truhlar, organizers)

Monday Morning, March 14, 1994

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

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

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

D. A. Liotard (University of Bordeaux, Laboratory of Theoretical 
Chemistry) and G. D. Hawkins, G. C. Lynch, D. J. Giesen, J. W. 
Storer, C. J. Cramer, and D. G. Truhlar (University of Minnesota, 
Department of Chemistry)
Implementation and Results of Quantum Mechanical Continuum 
Solvation Models

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

contributed - L. R. Pratt and G. Tawa (Los Alamos National 
Laboratory)
Calculation of Electrostatic Contributions to 
Solvation Free Energies  Using Continuum Models of 
Solvation

Monday Afternoon, March 14, 1994

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

S. L. Chan, P. Tole, and C. Lim (University of Toronto, Dept. of 
Medical Genetics)
A Combined Quantum Mechanical and Continuum Dielectric Approach to 
Treating Reactions in Solution

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

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

B. C. Garrett and G. K. Schenter (Pacific Northwest Laboratories) 
and D. G. Truhlar (University of Minnesota, Department of 
Chemistry)
Effects of Nonequilibrium Solvation on Rates of Reaction in 
Aqueous Solution

contributed - B. J. Schwartz and P. 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:  G. R. Famini (U.S. Army ERDEC)

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

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

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

J. Bertran, J. M. Lluch, A. Gonzalez-Lafont, V. Dillet, and V. 
Pérez (Autonomous University of Barcelona, Dept. of Chemistry)
Transition State Structures:  From Gas Phase to Solution

contributed - V. B. Luzhkov and C. 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:  J. Damewood (Zeneca Pharmaceuticals)

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

J.-L. Rivail (University of Nancy I, Laboratory of Theoretical 
Chemistry)
Water Assisted Reactions in Aqueous Solution

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

J. J. Gajewski and N. L. Brichford (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:  D. Thirumalai (University of Maryland, Dept. of 
Chemistry)

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

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

S. J. Wodak and D. Van Belle (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

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

contributed - E. M. Boczko and C.. 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:  J. Skolnick (Scripps Research Institute)

K. M. Merz, Jr. and D. S. Hartsough (Penn State University, Dept. 
of Chemistry)
Protein Dynamics in Aqueous and Non-aqueous Environments

H. A. Scheraga (Cornell University, Dept. of Chemistry)
Hydration of Amino Acids and Polypeptides

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

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

contributed - S.-B. Zhu, M. R. Philpott, and 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:  M. Berkowitz (University of North Carolina, Dept. 
of Chemistry)

A. Pohorille and M. A. Wilson (UCSF, Dept. of Pharmaceutical 
Chemistry
Molecular Dynamics Studies of Structure and Functions of Water-
membrane Interfaces

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

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

D. L. Beveridge, R. 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