William L. Jorgensen Research Group

Jorgensen Symposium - 30 Years in the Trenches

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

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

8:50 AM	William L. Jorgensen	Opening Remarks

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

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 Evanseck	William 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

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

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