Subject: Gordon Conference program

From: "Boyd" <[email-masked]>
Date: 13 May 2002 16:10:14 -0500

Dear Colleagues,

Here is the program for the 9th biennial Gordon Research 
Conference on Computational Chemistry, Colby-Sawyer College, 
New London, New Hampshire, June 30-July 5, 2002.

For more information and application, please see 
http://www.grc.uri.edu/

For ALL other questions, please direct them to:

Dr. Bernard Brooks, Chair <[email-masked]>
Dr. William Swope, Vice-Chair <[email-masked]>

Thanks, Don
Donald B. Boyd, Ph.D.
Councilor, Gordon Research Conferences on Computational Chemistry
	http://chem.iupui.edu/rcc/grccc.html
Editor, Reviews in Computational Chemistry
Indiana University-Purdue University at Indianapolis

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Program for the 2002 Computational Chemistry Gordon Research Conference

Chair: Bernard Brooks (National Institutes of Health)
Co-Chair: William Swope (IBM)

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Opening Session
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Sunday PM

Session chair: Donald Boyd (IUPUI)

Sharon Hammes-Schiffer  (Pennsylvania State University)
" Hybrid Quantum-Classical Molecular Dynamics of Proton and Hydride Transfer
Reactions in Enzymes"

Sharon Glotzer  (University of Michigan)
"Simulations of Spatially Heterogeneous Dynamics in Supercooled
Liquids" 

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Session in remembrance of Michael Zerner
--------------------------------------------------------
Monday AM

Session chair:  John McKelvey (McKelvey Computational Chemistry)

Walter Thiel  (Max-Planck-Institut fuer Kohlenforschung)
"Semiempirical methods for electronically excited states"

Sergei Tretiak (Los Alamos National Laboratory )
"Semiempirical/RPA approaches for excited state molecular electronic
structures" 

Stefan Grimme (Universitaet Muenster)
"Theoretical Electronic Spectroscopy for Large Molecules with ab initio
Methods"

Kichisuki Nishimoto (Osaka City University)
"Quantum Theoretical Study of Electronic Spectra of Organic Colorants"

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Session on quantum mechanics and QM/MM methods
--------------------------------------------------------
Monday PM

Session chair:  Richard Friesner  (Columbia University)

David Sherrill  (Georgia Tech)
"Using linear R12 methods to obtain the ab initio limit for pi-pi
interactions".

Qiang Cui (University of Wisconsin, Madison)
"Theoretical studies of catalysis and conformational transition in proteins"

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Session in remembrance of Peter Kollman
--------------------------------------------------------
Tuesday AM

Session chair:  David Case (The Scripps Research Institute) 

David Case (The Scripps Research Institute) 
"New force fields in Amber 7: polarizabilties, lone pairs, continuum solvents
and generalized parameters"

Carlos Simmerllingng  (SUNY at Stony Brook)     
TBA

Thomas Cheatham, III  (University of Utah)
"Atomistic insight into nucleic acid structure, dynamics and energetics"

David Pearlman  (Vertex Pharmaceuticals)
"Good enough? Qualitative alternatives to free energy calculations."

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Session on drug design
--------------------------------------------------------
Tuesday PM

Session chair:  Terry Stouch  (Bristol-Myers Squibb Pharmaceutical Research
Institute)

Gennady Verkhivker  (Agouron Pharmaceuticals)
"Structure, energetics, dynamics and design of intermolecular interfaces :
The Binding Energy landscape perspective."

Dimitris Agrafiotis  (3-Dimensional Pharmaceuticals)
TBA

Richard Friesner  (Columbia University)
"Computational Methods for Structure Based Drug Design"

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Session on advances in simulation methods
--------------------------------------------------------
Wednesday AM&PM

Session chair:  Wilfred van Gunsteren (ETH)

Wilfred van Gunsteren (ETH)
TBA

Jay Ponder  (Washington Univ. School of Medicine)
"Construction and Application of a General-Purpose Polarizable Force Field"

Gerhard Hummer  (National Institutes of Health)
"Carbon nanotubes as molecular channels"

Mark Tuckerman  (New York University)
"A novel variable transformation approach for enhancing conformational
sampling in complex systems"

Douglas Tobias (University of California, Irvine)
"Ab Initio Molecular Dynamics Studies of Electronic Polarization Effects in
Biological Molecules"

Selected poster presentations (2)

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Session on simulating large systems
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Thursday AM&PM

Session chair:  William Jorgensen  (Yale University)

William Jorgensen  (Yale University)
TBA

Carol Post  (Purdue University)
"Antiviral Activity of Human Rhinovirus, a Molecular Dynamics Study"

Siewert-Jan Marrink (University of Groningen)
TBA

Emad Tajkhorshid  (University of Illinois at Urbana-Champaign)
"Computational Chemistry for Membrane Channels"

Thomas Woolf  (Johns Hopkins University)
 "Probing alchemical transitions with non-equilibrium thermodynamics"

Chung F. Wong  (HHMI/UCSD)
"Computer-aided design of specific protein kinase inhibitors"

Selected poster presentation