Sunday
2:00 pm - 9:00 pm
Arrival and Check-in
6:00 pm - 7:00 pm
Dinner
7:30 pm - 7:40 pm
Introductory Comments by GRC Site Staff / Welcome from the GRC Chair
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)
7:40 pm - 8:00 pm
Introduction by Discussion Leader
8:00 pm - 8:30 pm
Alan Aspuru-Guzik (University of Toronto, Canada)
"(R)evolution: Six Challenges for Theoretical Chemistry at the Interface with Computer Science for the Twenty-First Century"
8:30 pm - 8:40 pm
Discussion
8:40 pm - 9:10 pm
Nicholas Mayhall (Virginia Tech, USA)
"Using Quantum Chemistry to Simulate SMM Qubits to (Someday) Simulate Quantum Chemistry"
9:10 pm - 9:20 pm
Discussion
9:20 pm - 9:30 pm
General Discussion
Monday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Accurate Predictions of Energetics for Biomolecules
Discussion Leader: Rommie Amaro (University of California, San Diego, USA)
9:00 am - 9:20 am
Introduction by Discussion Leader
9:20 am - 9:50 am
Kenneth Merz (Michigan State University, USA)
"Exploration of Intermolecular Interactions"
9:50 am - 10:00 am
Discussion
10:00 am - 10:30 am
Bernard Brooks (National Institutes of Health, USA)
"Towards Accurate Energetics"
10:30 am - 10:40 am
Discussion
10:40 am - 11:05 am
Coffee Break
11:05 am - 11:35 am
Teresa Head-Gordon (University of California, Berkeley, USA)
"Methods and Models for Condensed Phase Simulation of Water and Solutions"
11:35 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Peng Tao (Southern Methodist University, USA)
"Quantifying Protein Allostery upon External Perturbations"
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
3:00 pm - 4:00 pm
Power Hour
The GRC Power Hour is an optional informal gathering open to all meeting participants. It is designed to help address the challenges women face in science and support the professional growth of women in our communities by providing an open forum for discussion and mentoring.
Organizer: Angela Wilson (Michigan State University, USA)
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Towards Free Energy Calculations
Discussion Leader: Jay Ponder (Washington University in St. Louis, USA)
7:30 pm - 7:45 pm
Introduction by Discussion Leader
7:45 pm - 8:10 pm
Chris Chipot (University of Illinois at Urbana-Champaign, USA / University of Lorraine, France)
"Frontiers in Free-Energy Calculations: Addressing Ergodic Sampling"
8:10 pm - 8:20 pm
Discussion
8:20 pm - 8:45 pm
David Mobley (University of California, Irvine, USA)
"Binding Free Energy Calculations and Ligand Binding Mode Sampling"
8:45 pm - 8:55 pm
Discussion
8:55 pm - 9:20 pm
Sereina Riniker (ETH Zurich, Switzerland)
"Expanding Relative Free Energy Calculation Towards Scaffold Hopping with RE-EDS"
9:20 pm - 9:30 pm
Discussion
Tuesday
7:30 am - 8:30 am
Breakfast
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
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
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"
10:25 am - 10:35 am
Discussion
10:35 am - 11:05 am
Coffee Break
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"
11:35 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Adrian Mulholland (University of Bristol, United Kingdom)
"Biological Catalysts"
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
Strong Electron Correlation
Discussion Leader: Paul Ayers (McMaster University, Canada)
7:30 pm - 7:50 pm
Introduction by Discussion Leader
7:50 pm - 8:20 pm
Frank Neese (Max Planck Institute for Coal Research, Germany)
"Accurate Computational Chemistry on Large Systems with Correlated Wavefunction Methods: Opportunities and Perspectives"
8:20 pm - 8:30 pm
Discussion
8:30 pm - 9:00 pm
Eugene DePrince (Florida State University, USA)
"Reduced-Density-Matrix-Based Descriptions of Dynamical and Nondynamical Electron Correlation"
9:00 pm - 9:10 pm
Discussion
9:10 pm - 9:30 pm
General Discussion
Wednesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Chemistry at the Interface
Discussion Leader: Inga Ulusoy (Michigan State University, USA)
9:00 am - 9:15 am
Introduction by Discussion Leader
9:15 am - 9:45 am
Joern 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
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
10:35 am - 11:05 am
Coffee Break
11:05 am - 11:35 am
Sharani Roy (University of Tennessee, Knoxville, USA)
"Interaction of Atomic Oxygen with the Ag(111) Surface: Formation and Motion of Subsurface Oxygen"
11:35 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Victor Batista (Yale University, USA)
"Complex Systems"
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: Shaama Mallikarjun Sharada (University of Southern California, 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
8:55 pm - 9:20 pm
Xiaosong Li (University of Washington, USA)
"Relativistic TDDFT: Manifestation of Spin-Orbit Coupling in Molecular Spectroscopies"
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: Julia Rice (IBM Research, 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
Lillian Chong (University of Pittsburgh, USA)
"Towards Pharmaceutically Relevant Timescales: Weighted Ensembles of Pathways with Rigorous Kinetics"
10:25 am - 10:35 am
Discussion
10:35 am - 11:05 am
Coffee Break
11:05 am - 11:35 am
Elsa Sanchez-Garcia (University of Duisburg-Essen, Germany)
"Multiscale Simulations of Complex Systems in Explicit Solvent"
11:35 am - 11:45 am
Discussion
11:45 am - 11:55 am
Selected from Poster Abstracts: Justin Lemkul (Virginia Tech, USA)
"Influence of Electronic Polarization on the Structure and Energetics of Proteins and Nucleic Acids"
11:55 am - 12:00 pm
Discussion
12:00 pm - 12:10 pm
Selected from Poster Abstracts: Yang Yang (Yale University, USA)
"Multicomponent Density Functional Theory and Time-Dependent Density Functional Theory Based on Nuclear-Electronic Orbital Approach"
12:10 pm - 12:15 pm
Discussion
12:15 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 - 8:10 pm
Woody Sherman (Silicon Therapeutics, USA)
"Using Molecular Simulations in an Integrated Biology/Chemistry/Physics Company to Drug Challenging Targets"
8:10 pm - 8:20 pm
Discussion
8:20 pm - 8:45 pm
Rebecca Swett (Vertex Pharmaceuticals, USA)
"Applications of Biomolecular Simulation to Drug Discovery"
8:45 pm - 8:55 pm
Discussion
8:55 pm - 9:20 pm
Jose Duca (Novartis, USA)
"From Chip to Human: Utilizing Advanced Computational Chemistry to Impact Drug Discovery"
9:20 pm - 9:30 pm
Discussion
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure