2011-03 | CUP XII | Santa Fe, NM

CUP XII

Afternoon session

Evening

Morning session

9:00 am - Stephen Martin, U. Texas at Austin, "Correlating Structure and Energetics in Protein-Ligand Interactions: Paradigms and Paradoxes"
9:30 am - Lyle Isaacs, U. Maryland, “Cucurbit[n]uril Molecular Containers”
10:00 am - Coffee & Tea
10:30 am - Mike Doyle, Bristol Myers Squibb, "Calorimetric Measurement Ligand-Binding Thermodynamics and Coupled Protonation Reactions"
11:00 am - Nick Levinson, Stanford, "Mapping binding site electrostatics in protein kinases using vibrational Stark effect spectroscopy"
11:30 am - Marilyn Gunner, City College, New York. "Tribulations of an experimentalist who tries to model her own data"

Lunch session

Afternoon session

2:00 pm - Jens Erik Nielsen, U. Dublin, Ireland, "Developing theoretical models for protein electrostatics consistent with multiple types of experimental data".
2:30 pm - Christopher Bayly, OpenEye, "Rapid estimation of Molecular Entropy - a useful quantity?"
3:00 pm - Coffee & Tea
3:30 pm - Kennie Merz, Quantum Theory Project, U. Florida., "A little Experimental Information Goes a Long Way to Making Things Right"
4:00 pm - Mike Gilson, UCSD, "Computational modeling of host-guest and protein-ligand binding"
4:30 pm - Vijay Pande, Stanford, “If we can put a man on the moon, why can't we put metal in a microwave? Some thoughts on the fundamental limitations of predicting experiments.”

Evening session

Morning session

8:00 am - Coffee & Pastries
8:50 am - Derek Debe, Abbott Labs, "Session Introduction"
9:00 am - Derek Debe, Abbott Labs, "Predictive methods beyond discovery"
9:30 am - Steve Muchmore, Abbott Labs, "Amorphous Blobs of Hope and Other Flights of Fancy"
10:00 am - Coffee & Tea
10:30 am - Matthew Segall, Optibrium, "Guiding the design of high quality compounds in drug discovery"
11:00 am - Brian Goldman, Vertex Pharmaceuticals, "Manifold Destiny: Can we use known unknowns to aid in the learning process?"
11:30 am - Tony Slater, pKaData Ltd, "Uses and abuses of experimental pKa data"

Lunch session

Afternoon session

2:00 pm - Chris Williams, Chemical Computing Group, "Recent Experiences with Chaos in Docking"
2:30 pm - Helen Berman, Rutgers U., RCSB, "Effective uses of the Protein Data Bank: the do's and the don'ts"
3:00 pm - Coffee & Tea
3:30 pm - Barry Pickup, U. Sheffield, "Myths and realities of DFT"
4:00 pm - Stephen Johnson, Bristol Myers Squibb, "The myths of prospective QSAR"
4:30 pm - Ajay Jain, UCSF, "Two BIG Myths!"
5:00 pm - Break

Evening session

Morning session

8:00 am - Coffee & Pastries
8:45 am - Tudor Oprea, UNM, "Sigma (on the) ROCS"
9:15 am - Ben Ellingson, OpenEye, “Comparison of pattern-based and algorithm-based approaches to tautomer informatics”
9:45 am - Coffee & Tea
10:15 am - Wendy Cornell, Merck, "Comparison of 2D, 3D, and QSAR Methods for Virtual Screening"
10:45 am - Scott Brown, Abbott Labs, "A Probabilistic Framework for Structure- and Ligand-Based Virtual Screening"

11:15 am - Anthony Nicholls, OpenEye, "An introduction to semi-continuum modeling"
11:30 am - Mike Word, OpenEye, "An Introduction to SZMAP"
11:45 am - Demetri Moustakas, AstraZeneca, "Flushing the molecular pipes with SZMAP: a study of the aquaporin selectivity filter"

Lunch session

12:15 pm - "Optimizing Fragment Replacement with vBROOD: Techniques for Query Building, Property Filtering, and Hitlist Analysis"

Afternoon session

2:00 pm - Alan Aspuru-Guzik, Harvard, "Quantum computation for quantum chemistry, dynamics and lattice model folding"
2:30 pm - Brian Cole, OpenEye, "ROCking the GPU"
3:00 pm - Coffee & Tea
3:30 pm - Scott LeGrand, NVIDIA, "Clash of The Titans: CUDA versus Kraken at Molecular Dynamics"
4:00 pm - Pat Walters, Vertex, “How GPU-Based Cheminformatics Saved My Sanity"
4:30 pm - Frank Brown, CSO, Accelrys, “Different decade, same story: A long-term view of molecular modeling and chemoinformatics”

Evening