Protein-Ligand Thermodynamics and Kinetics:
Building bridges between in silico and biophysical realms

LaCava Center
Bentley University
Waltham, MA 
Friday, November 16, 2012 
8:00 am - 6:00 pm


8:00-8:45 amRegistration and light breakfast
8:45-8:50 amOpening remarks
Rajiv Chopra, New England Structural Biology Association
Morning session: Building Bridges
8:50-9:00 amOpening remarks, session chair
Phil Snyder, Vertex Pharmaceuticals, Cambridge, MA
9:00-9:40 am"Chemical chaperones as an approach to the treatment of Alzheimer's disease" 
Dagmar Ringe, Brandies University, Waltham, MA
9:40-10:20 am"Characterizing and exploiting the solvation of protein surfaces
for applications in drug design and discovery" 

Tom Young, Lehman College (CUNY) New York, NY
10:20-10:35 amCoffee
10:35-11:15 am"NMR spectroscopy of encapsulated proteins in low-viscosity fluids:
Recent advances in structural biology, biophysics and drug discovery"

Josh Wand, University of Pennsylvania, Philadelphia, PA
11:15-11:55 am"Molecular and Network Modeling in Synthetic Biology" 
Bruce Tidor, Massachusetts Institute of Technology, Cambridge, MA
11:55-1:00 pmLunch
Afternoon session: Reduction to practice in drug design
1:00-1:10 pmOpening remarks, session chair
Bob Pearlstein, Novartis, Cambridge, MA
1:10-1:50 pm"Protein Methyltransferases as Personalized Cancer Therapeutics"
Robert Copeland, Epizyme Inc, Cambridge, MA
1:50-2:30 pm"TADAS: Time-Average Distribution of Atomic Solvation"
Daniel MacKay, Novartis, Cambridge, MA
2:30-3:10 pm"How drugs bind and control their targets:
characterizing GPCR signaling through long-timescale simulation"

Ron Dror, DERes, New York, NY
3:10-3:50 pm"Solving the Potency-Solubility Conundrum in Drug Discovery"
Pat Connelly, Vertex Pharamceutical, Cambridge, MA
3:50-4:10 pmCoffee
Keynote Speaker
4:10-5:00 pmKeynote Speaker
"The role of water in molecular recognition"

George Whitesides, Harvard University, Cambridge, MA
5:00-6:30 pmMixer

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