Jorgensen Symposium — 30 Years in the Trenches

SCL-110

Friday, April 29, 2005

8:50 AM

William L. Jorgensen

Opening Remarks

Speaker Session IChair · Jeffry Madura

9:00 AM

Julian Tirado-Rives

Software, Hardware and Humanware: Evolution, Co-Evolution and Convolution

9:40 AM

Jayaraman Chandrasekhar

Multi-variate Lead Optimization: Putting Physical Organic Principles to Work

10:20 AM

Break

10:40 AM

Bernard Bigot

From Quantum Chemistry to Atomic Energy

11:20 AM

Erin Duffy & Deping Wang

Structure-Based Drug Design Targeting Infectious Diseases

12:00 – 1:00 PM

Lunch

Speaker Session IIChair · Jim Briggs

1:00 PM

Jeffry Madura

30 Years of Water

1:30 PM

Jiali Gao

Studies of Chemical Reactivity: From the Dr. J group (J = JC, JT, JM, JB, J1B, J2B, JE, and JG) back to the Big Ten

2:00 PM

Jeffrey Evanseck

William Jorgensen's Influence on Undergraduate Education: From My Nonpolar Undergraduate Days to My Ionic and Polarizable Days in Academia

2:30 – 3:30 PM

Break + Poster Session

3:30 PM

Ellen Laird

A Case Study in Structure-aided Design: Novel Protease Inhibitors

4:00 PM

Toan Nguyen

Drug Discovery: An Analogy of Diversification of Risk

4:30 PM

Michael Cournoyer

Plutonium the Gourmet Element

5:15 PM

Group Photo

SCL-160

Saturday, April 30, 2005

Speaker Session IIIChair · Julian Tirado-Rives

9:00 AM

Jonathan Essex

Enhancing Conformational Change in Protein Systems

9:30 AM

Modesto Orozco

Solvation from Small Molecules to Proteins

10:00 AM

Frank van Veggel

MD and MC Simulations of Ln³⁺ Complexes

10:30 AM

Break

11:00 AM

David Spellmeyer

Serendipity and Opportunities Gained

11:30 AM

Vickie Tsui

Structure-Guided Transformation of Peptides into Small Molecule Leads

12:00 – 1:00 PM

Lunch

Speaker Session IVChair · Jonathan Essex

1:00 PM

Jim Briggs

Dynamics and Inhibition of Botulinum Neurotoxins

1:30 PM

Heather Carlson

Binding MOAD (Mother of All Databases)

2:00 PM

Pascal Métivier

Reaction Simulation in the Specialty Chemical Industry: Is It a Need?

2:30 PM

Break

3:00 PM

Robert Rizzo

Calculation of Selectivities for Thiadiazole Urea Inhibitors with Matrix Metalloproteinases from Generalized Born Molecular Dynamics Simulations

3:30 PM

George Kaminski

Applications of Polarizable Force Fields: From Protein Structure to pKa Calculations

4:00 PM

Cristiano R. W. Guimarães

QM/MM Simulations of Enzymatic Reactions