Jorgensen Symposium - 30 Years in the Trenches

Sterling Chemistry Laboratory (SCL)
225 Prospect St, Rooms 110 and 160
New Haven, CT

Detailed directions to SCL

For the poster program, see the Book of abstracts (PDF, 291 KB) Poster program updated on April 20th

FRIDAY, April 29, 2005 (SCL-110)

8:50 AM William L. Jorgensen Opening Remarks

Speaker Session I

Session Chair: 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 AM - 1:00 PM LUNCH  

Speaker Session II

Session Chair: 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 BigTen.
2:00 PM Jeffrey EvanseckWilliam Jorgensen's Influence on Undergradate Education: From My Nonpolar Undergraduate Days to My Ionic and Polarizable Days in Academia
2:30-3:30 PM BREAK + Poster Session [Abstracts] (PDF, 291 KB)
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  

SATURDAY, April 30, 2005 (SCL-160)

Speaker Session III

Session Chair: 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 AM - 1:00 PM LUNCH  

Speaker Session IV

Session Chair: 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 Metivier 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

Sponsors

ACS Publications Division ACS Division of Computers in Chemistry Gaussian, Inc. Yale University - Dept. of Chemistry. Pfizer, Inc.
Schrödinger, L.L.C.
SemiChem, Inc. Duquesne University - Center for Computational Sciences (CCS) James River Technical Inc. AstraZeneca

poster; click for large image