Date: |
19th and 20th March, 2009 |
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Place: |
Conference Room
Pittsburgh Supercomputer Center,
300 S. Craig Street,
Pittsburgh, PA 15213
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First Day |
Lectures: |
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8:30 – 9:00 |
Registration |
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9:00 – 9:05 |
Dr. Jing Kong (Q-Chem Inc.) |
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Introduction |
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Session I: |
Chair: Dr. Emil Proynov (Q-Chem Inc.) |
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9:05-9:40 |
Prof. Peter Gill (Australian National University) |
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The EDF1, EDF2, MOM, HFPT Methods |
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9:40-10:15 |
Dr. Shawn Brown (Pittsburgh Supercomputing Center) |
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Computational Chemistry and Petascale Computing |
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10:15–10:50 |
Prof. John Herbert (Ohio State University) |
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Long-Range Corrected Functionals for Excited States Calculations |
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10:50-11:20 |
Coffee Break and Poster Session I |
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Session II: |
Chair: Dr. Zhengting Gan (Q-Chem Inc.) |
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11:20–11:55 |
Prof. Anna Krylov (University of Southern California) |
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Electronic Structure Calculations of Open-Shell and
Electronical Excited Species: EOM-CC Family of Methods |
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11:55–12:30 |
Prof. Lyudmila Slipchenko (Purdue University) |
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Recent Development of the Effective Fragment Potential Method in Q-Chem |
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12:30–1:30 |
Lunch |
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Session III: |
Chair: Dr Yihan Shao (Q-Chem Inc.) |
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1:30–2:05 |
Prof. Martin Head-Gordon (University of California at Berkeley) |
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Some Recent Developments in Practical Quantum Chemistry Calculations |
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2:05–2:40 |
Dr. Dan Cheney (Bristol-Myers Squibb) |
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Comparison of Correlated Methods in the Context of Computer-Aided Drug Design |
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2:40–3:15 |
Prof. Yingkai Zhang (New York University) |
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Interfacing Q-Chem with Tinker for ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions |
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3:15-3:45 |
Coffee Break and Poster Session II |
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Session IV: |
Chair: Dr. Nick Russ (Q-Chem Inc.) |
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3:45–4:20 |
Dr. Lee Woodcock (NIH) |
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Exploring QM/MM Paths for Mapping Reaction Mechanisms |
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4:20–4:55 |
Dr. Jing Kong (Q-Chem Inc.) |
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DFT Made Faster and More Accurate |
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6:00–7:30 |
Buffet Dinner |
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Second Day: |
Tutorials: ( Link to tutorial materials ) |
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8:45–9:00 |
Coffee Break |
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9:00–9:30 |
Discussion of User Questions |
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9:30–9:45 |
Q-Chem Utility Programs (QUI and Avogadro) |
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9:45-10:45 |
DFT calculations using different functionals. |
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Applications: geometry optimization, molecular vibrations, chemical reaction profiles, transition states, electrostatic potential, NMR shielding, NBO analysis |
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10:45–11:00 |
Coffee Break |
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11:00-12:00 |
Post-HF calculations using the MP2, coupled cluster and TD-DFT methods. |
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Applications: excitation energies, transition moments, potential energy surfaces in the ground and excited electronic states |
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12:00–1:00 |
Lunch |
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1:00-2:00 |
DFT calculations with the vdW method |
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Applications: hydrogen bonding and van der Waals complexes, dispersion forces, proton transfer, tautomers, solvation effects |
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2:00–2:15 |
Coffee Break |
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2:15–3:15 |
Combined QM/MM using DFT and the fixed protein matrix.
Applications: geometry optimization of an active site inside a protein, molecular vibrations of the active site, electrostatic potential of the active site, drug-protein interaction energies |
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3:15-3:25 |
Coffee Break |
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3:25-3:40 |
Running Q-Chem with CHARMM (Dr. Lee Woodcock)
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3:40-4:10 |
Running Q-Chem with WebMO (Dr. JR Schmidt, University of Wisconsin)
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4:10-4:30 |
AOMix: the Toolbox for Electronic Structure Analysis (Dr. Gorelsky, University of Ottawa)
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