Workshop I: Design of Drugs and Chemicals that Influence Biology

April 4 - 8, 2011

Schedule


Monday, April 4, 2011

9:15 - 10:45
William Jorgensen (Yale University)

Overview of Computer-Aided Drug Discovery

11:15 - 12:05
Ursula Roethlisberger (École Polytechnique Fédérale de Lausanne (EPFL))

Integrating Computational Methods to Retrofit Enzymes to Synthetic Pathways

2:00 - 2:50
4:00 - 4:50

Tuesday, April 5, 2011

9:00 - 9:50
Dimitris Agrafiotis (Johnson & Johnson Pharmaceutical Research & Development, LLC)

Self-organizing algorithms in data mining and computational drug design

10:15 - 11:05
Anastassia Alexandrova (University of California, Los Angeles (UCLA))

Multi-scale approaches in description and design of enzymes
PDF Presentation

11:30 - 12:20
Maria Ramos (University of Porto)

Computational Enzymology and Drug Design

2:30 - 3:20
4:00 - 4:50

Wednesday, April 6, 2011

9:00 - 9:50
Brian Kuhlman (University of North Carolina)

Computational Design of Protein Structures and Interfaces
Presentation (PowerPoint File)

10:15 - 11:05
Amy Keating (Massachusetts Institute of Technology)

Modeling and Designing Protein-Protein Interaction Specificity

11:30 - 12:20
2:30 - 3:20
Kendall Houk (University of California, Los Angeles (UCLA))

Design of Enzymes for Non-natural Reactions

4:00 - 4:50
William Jorgensen (Yale University)

Recent Progress on Discovery of Drug Candidates


Thursday, April 7, 2011

9:00 - 9:50
Cecilia Clementi (Rice University)

Prediction of protein functional states by multi-resolution protein modeling
Presentation (PowerPoint File)

10:15 - 11:05
11:30 - 12:20
William DeGrado (University of Pennsylvania)

De novo protein design

2:30 - 3:20
4:00 - 4:50

Friday, April 8, 2011

9:00 - 9:50
Michele Parrinello (University of Lugano)

Well-tempered metadynamics: theory and applications

10:15 - 11:05
11:30 - 12:20
2:30 - 3:20
Andrej Sali (University of California, San Francisco (UCSF))

Virtual Ligand Screening Against Comparative Protein Structure Models
PDF Presentation

4:00 - 4:50
Parag Mallick (Stanford University)