Sunday
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2:00 pm - 9:00 pm |
Arrival and Check-in
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6:00 pm - 7:00 pm |
Dinner
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7:30 pm - 7:40 pm |
Introductory Comments by GRC Site Staff / Welcome from the GRC Chair
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7:40 pm - 9:30 pm |
From Data-Driven and Machine-Learning Based Discovery to Quantum Computing Challenges and Opportunities
Discussion Leader: Garnet Chan (California Institute of Technology, USA)
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7:40 pm - 8:00 pm |
Introduction by Discussion Leader
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8:00 pm - 8:30 pm |
Alan Aspuru-Guzik (Harvard University, USA)
"(R)evolution: Six Challenges for Theoretical Chemistry at the Interface with Computer Science for the Twenty-First Century"
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8:30 pm - 8:40 pm |
Discussion
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8:40 pm - 9:10 pm |
John Parkhill (The University of Notre Dame du Lac, USA)
"Neural Networks"
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9:10 pm - 9:20 pm |
Discussion
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9:20 pm - 9:30 pm |
General Discussion
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Monday
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7:30 am - 8:30 am |
Breakfast
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9:00 am - 12:30 pm |
Accurate Predictions of Energetics for Biomolecules
Discussion Leader: Rommie Amaro (University of California, San Diego, USA)
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9:00 am - 9:20 am |
Introduction by Discussion Leader
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9:20 am - 9:50 am |
Kenneth Merz (Michigan State University, USA)
"Exploration of Intermolecular Interactions"
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9:50 am - 10:00 am |
Discussion
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10:00 am - 10:30 am |
Bernard Brooks (National Institutes of Health, USA)
"Towards Accurate Energetics"
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10:30 am - 10:40 am |
Discussion
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10:40 am - 11:10 am |
Coffee Break
|
11:10 am - 11:40 am |
Teresa Head-Gordon (University of California, Berkeley, USA)
"Methods and Models for Condensed Phase Simulation of Water and Solutions"
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11:40 am - 11:50 am |
Discussion
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11:50 am - 12:15 pm |
Late-Breaking Topic
|
12:15 pm - 12:20 pm |
Discussion
|
12:20 pm - 12:30 pm |
General Discussion
|
12:30 pm - 1:30 pm |
Lunch
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1:30 pm - 4:00 pm |
Free Time
|
4:00 pm - 6:00 pm |
Poster Session
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6:00 pm - 7:00 pm |
Dinner
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7:30 pm - 9:30 pm |
Towards Free Energy Calculations
Discussion Leader: Adrian Roitberg (University of Florida, USA)
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7:30 pm - 7:45 pm |
Introduction by Discussion Leader
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7:45 pm - 8:15 pm |
Chris Chipot (University of Illinois at Urbana-Champaign, USA / University of Lorraine, France)
"Frontiers in Free-Energy Calculations: Addressing Ergodic Sampling"
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8:15 pm - 8:25 pm |
Discussion
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8:25 pm - 8:55 pm |
Late-Breaking Topic
|
8:55 pm - 9:05 pm |
Discussion
|
9:05 pm - 9:15 pm |
Short Talk Selected from Poster Abstracts
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9:15 pm - 9:20 pm |
Discussion
|
9:20 pm - 9:30 pm |
General Discussion
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Tuesday
|
7:30 am - 8:30 am |
Breakfast
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8:30 am - 9:00 am |
Group Photo
|
9:00 am - 12:30 pm |
Catalyst and Reaction Design
Discussion Leader: Cong Liu (Argonne National Laboratory, USA)
|
9:00 am - 9:15 am |
Introduction by Discussion Leader
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9:15 am - 9:45 am |
Natalie Fey (University of Bristol, United Kingdom)
"Towards In Silica Catalyst Discovery and Optimization"
|
9:45 am - 9:55 am |
Discussion
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9:55 am - 10:25 am |
Thomas Cundari (University of North Texas, USA)
"Modeling Reaction Coordinates Involving Redox Non-Innocent Metals, Supporting Ligands and Actor Ligands"
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10:25 am - 10:35 am |
Discussion
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10:35 am - 11:05 am |
Coffee Break
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11:05 am - 11:35 am |
Mu-Hyun Baik (KAIST, South Korea)
"Using Computational Chemistry as a Predictive Tool for Catalyst Design: Successes and Challenges"
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11:35 am - 11:45 am |
Discussion
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11:45 am - 12:15 pm |
Adrian Mulholland (University of Bristol, United Kingdom)
"Biological Catalysts"
|
12:15 pm - 12:25 pm |
Discussion
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12:25 pm - 12:30 pm |
General Discussion
|
12:30 pm - 1:30 pm |
Lunch
|
1:30 pm - 4:00 pm |
Free Time
|
4:00 pm - 6:00 pm |
Poster Session
|
6:00 pm - 7:00 pm |
Dinner
|
7:30 pm - 9:30 pm |
Strong Electron Correlation
Discussion Leader: Paul Ayers (McMaster University, Canada)
|
7:30 pm - 7:45 pm |
Introduction by Discussion Leader
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7:45 pm - 8:10 pm |
Frank Neese (Max Planck Institute for Coal Research, Germany)
"Accurate Computational Chemistry on Large Systems with Correlated Wavefunction Methods: Opportunities and Perspectives"
|
8:10 pm - 8:20 pm |
Discussion
|
8:20 pm - 8:45 pm |
Eugene DePrince (Florida State University, USA)
"Reduced-Density-Matrix-Based Descriptions of Dynamical and Nondynamical Electron Correlation"
|
8:45 pm - 8:55 pm |
Discussion
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8:55 pm - 9:20 pm |
Late-Breaking Topic
|
9:20 pm - 9:25 pm |
Discussion
|
9:25 pm - 9:30 pm |
General Discussion
|
Wednesday
|
7:30 am - 8:30 am |
Breakfast
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9:00 am - 12:30 pm |
Chemistry at the Interface
Discussion Leader: Julia Rice (IBM, USA)
|
9:00 am - 9:15 am |
Introduction by Discussion Leader
|
9:15 am - 9:45 am |
Ilja Siepmann (University of Minnesota, USA)
"Predictive Hierarchical Modeling of Chemical Separations and Reaction Equilibria in Nanoporous Materials"
|
9:45 am - 9:55 am |
Discussion
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9:55 am - 10:25 am |
Thomas Miller (California Institute of Technology, USA)
"Reaction Dynamics Across Physical and Methodological Interfaces"
|
10:25 am - 10:35 am |
Discussion
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10:35 am - 11:05 am |
Coffee Break
|
11:05 am - 11:35 am |
Victor Batista (Yale University, USA)
"Complex Systems"
|
11:35 am - 11:45 am |
Discussion
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11:45 am - 12:15 pm |
Late-Breaking Topic
|
12:15 pm - 12:25 pm |
Discussion
|
12:25 pm - 12:30 pm |
General Discussion
|
12:30 pm - 1:30 pm |
Lunch
|
1:30 pm - 4:00 pm |
Free Time
|
4:00 pm - 6:00 pm |
Poster Session
|
6:00 pm - 7:00 pm |
Dinner
|
7:30 pm - 9:30 pm |
Quantum Chemistry
Discussion Leader: Martin Head-Gordon (University of California, Berkeley, USA)
|
7:30 pm - 7:45 pm |
Introduction by Discussion Leader
|
7:45 pm - 8:10 pm |
Markus Reiher (ETH Zurich, Switzerland)
"Uncertainty Quantification in Quantum Chemical Calculations"
|
8:10 pm - 8:20 pm |
Discussion
|
8:20 pm - 8:45 pm |
Kieron Burke (University of California, Irvine, USA)
"The Theory that Is Missing at the Heart of Density Functional Theory"
|
8:45 pm - 8:55 pm |
Discussion
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8:55 pm - 9:20 pm |
Stefan Grimme (University of Bonn, Germany)
"Development and Application of Low-Cost Quantum Chemistry Methods"
|
9:20 pm - 9:30 pm |
Discussion
|
Thursday
|
7:30 am - 8:30 am |
Breakfast
|
8:30 am - 9:00 am |
Business Meeting
Nominations for the Next Vice Chair; Fill in Conference Evaluation Forms; Discuss Future Site and Scheduling Preferences; Election of the Next Vice Chair
|
9:00 am - 12:30 pm |
Reactivity and Interactions: Prediction and Control of Molecular Behavior
Discussion Leader: Thomas Cundari (University of North Texas, USA)
|
9:00 am - 9:15 am |
Introduction by Discussion Leader
|
9:15 am - 9:45 am |
Monte Pettitt (University of Texas Medical Branch, USA)
"Free Energy Reservoirs: Short Disordered Protein Regions"
|
9:45 am - 9:55 am |
Discussion
|
9:55 am - 10:25 am |
Carlos Simmerling (Stony Brook University, USA)
"Improving the Accuracy of Physics-Based Models for Protein Simulations"
|
10:25 am - 10:35 am |
Discussion
|
10:35 am - 11:05 am |
Coffee Break
|
11:05 am - 11:35 am |
Lillian Chong (University of Pittsburgh, USA)
"Towards Pharmaceutically Relevant Timescales: Weighted Ensembles of Pathways with Rigorous Kinetics"
|
11:35 am - 11:45 am |
Discussion
|
11:45 am - 12:15 pm |
Late-Breaking Topic
|
12:15 pm - 12:25 pm |
Discussion
|
12:25 pm - 12:30 pm |
General Discussion
|
12:30 pm - 1:30 pm |
Lunch
|
1:30 pm - 4:00 pm |
Free Time
|
4:00 pm - 6:00 pm |
Poster Session
|
6:00 pm - 7:00 pm |
Dinner
|
7:30 pm - 9:30 pm |
Advances Towards Drug Design
Discussion Leader: Zoe Cournia (Academy of Athens, Greece)
|
7:30 pm - 7:45 pm |
Introduction by Discussion Leader
|
7:45 pm - 8:15 pm |
Woody Sherman (Silicon Therapeutics, USA)
"Using Molecular Simulations in an Integrated Biology/Chemistry/Physics Company to Drug Challenging Targets"
|
8:15 pm - 8:25 pm |
Discussion
|
8:25 pm - 8:55 pm |
Late-Breaking Topic
|
8:55 pm - 9:05 pm |
Discussion
|
9:05 pm - 9:15 pm |
Short Talk Selected from Poster Abstracts
|
9:15 pm - 9:20 pm |
Discussion
|
9:20 pm - 9:30 pm |
General Discussion
|
Friday
|
7:30 am - 8:30 am |
Breakfast
|
9:00 am |
Departure
|