SUNDAY |
2:00 pm - 9:00 pm | Arrival and Check-in (Office Closed 6:00 pm - 7:00 pm) |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | Reactions in the Condensed Phase |
7:40 pm - 7:45 pm | Discussion Leader: Julia Rice (IBM Research, San Jose, CA, US) |
7:45 pm - 8:30 pm | Keynote Lecture: Ken Houk (University of California, Los Angeles, US)
"Computational exploration of reaction mechanisms, rates and selectivities" |
8:30 pm - 8:45 pm | Discussion |
8:45 pm - 9:15 pm | Walter Thiel (Max-Planck-Institut fuer Kohlenforschung, Muelheim, Germany)
"Theoretical studies of enzymatic reactions"
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9:15 pm - 9:30 pm | Discussion |
9:30 pm | Reception |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Condensed Phase Quantum Chemistry I |
9:00 am - 9:15 am | Discussion Leader: Hai Lin (University of Colorado, Denver, CO, US) |
9:15 am - 9:45 am | Christian Ochsenfeld (University of Munich, Germany)
"Linear scaling quantum chemical methods: QM and QM/MM schemes"
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9:45 am - 9:55 am | Discussion |
10:00 am | Group Photo / Coffee Break |
10:30 am - 11:00 am | Ken Jordan (University of Pittsburgh, PA, US)
"Quantum Monte Carlo as a tool for surface adsorption and hydrogen-bonding"
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11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Benedetta Mennucci (University of Pisa, Italy)
"Modeling the condensed phase with QM/classical methods: how far can we go?"
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11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Sudip Roy (National Chemical Laboratory, Pune, India)
"Structural, dynamical and thermodynamical properties of carbon nanotube polycarbonate composites from multiscale simulation" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Condensed Phase Quantum Chemistry II |
7:30 pm - 7:45 pm | Discussion Leader: Chris-Kryton Skylaris (University of Southampton, UK) |
7:45 pm - 8:20 pm | Thomas Miller (California Institute of Technology, US)
"Exactly embedded DFT for modeling condensed phase chemical reactions"
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8:20 pm - 8:35 pm | Discussion |
8:35 pm - 9:10 pm | Emily Carter (Princeton University, NJ, US)
"Accurate ab initio potential energy surfaces for molecule - metal surface dynamics including charge transfer from an exact embedding theory"
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9:10 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Water Structure & Dynamics |
9:00 am - 9:15 am | Discussion Leader: Jeffry Madura (Duquesne University, PA, US) |
9:15 am - 9:45 am | Sotiris Xantheas (Pacific Northwest National Lab, WA, US)
"Properties of liquid water with a flexible, polarizable, ab initio based interaction potential"
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9:45 am - 9:55 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:00 am | Giulia Galli (University of California, Davis, CA, US)
"Water using ab initio molecular dynamics"
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11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Teresa Head-Gordon (University of California, Berkeley, CA, US)
"Intrinsically Disordered Proteins: When Water Really Matters" |
11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Judith Herzfeld (Brandeis University, MA, US)
"Cheap electrons for reactive molecular dynamics" |
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Force Field Developments I |
7:30 pm - 7:45 pm | Discussion Leader: John Chodera (University of California, Berkeley,, US) |
7:45 pm - 8:20 pm | Alex MacKerell (University of Maryland, US)
"Towards a comprehensive polarizable macromolecular force field based on the CHARMM classical Drude oscillator model"
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8:20 pm - 8:35 pm | Discussion |
8:35 pm - 9:10 pm | William Noid (Pennsylvania State University, US)
"Coarse graining entropy, forces and structure"
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9:10 pm - 9:30 pm | Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Force Field Developments II |
9:00 am - 9:15 am | Discussion Leader: Chris Bayly (OpenEye Scientific Software, NM, US) |
9:15 am - 9:45 am | Pengyu Ren (University of Texas at Austin, TX, US)
"Free energy calculations with a polarizable force field"
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9:45 am - 9:55 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:00 am | Matthew Habgood (University College London, UK)
"No molecule is an island: how polarization and dispersion challenge crystal structure prediction"
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11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Adri van Duin (Pennsylvania State University, PA, US)
"ReaxFF: concepts, limitations and initial applications to proteins"
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11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Daan Geerke (Vrije University, Amsterdam, The Netherlands)
"Atomic polarizabilities for use in biomolecular simulation"
|
12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:00 pm - 7:30 pm | Business Meeting |
| Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair |
7:30 pm - 9:30 pm | Astrochemistry |
7:30 pm - 7:40 pm | Discussion Leader: Timothy Lee (NASA Ames Research Center, CA, US) |
7:40 pm - 8:10 pm | Lou Allamandola (NASA Ames Research Center, CA, US)
"Astrochemistry and the role of UV-driven reactions in water-rich ices"
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8:10 pm - 8:20 pm | Discussion |
8:20 pm - 8:45 pm | T. Daniel Crawford (Virginia Tech, US)
"Electronically Excited States and Interstellar Chemistry" |
8:45 pm - 8:55 pm | Discussion |
8:55 pm - 9:20 pm | Helen Fraser (University of Strathclyde, Scotland)
"Challenges in modeling the solid state chemistry of star-forming regions"
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9:20 pm - 9:30 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Biomolecular Simulations |
9:00 am - 9:15 am | Discussion Leader: Adrian Mulholland (University of Bristol, UK) |
9:15 am - 9:45 am | Ross Walker (UC San Diego, CA, US)
"Extreme acceleration of molecular dynamics simulations: sampling for the 99%"
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9:45 am - 9:55 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:00 am | Darrin York (Rutgers University, NJ, US)
"Next generation quantum simulation methods to study the origins of life"
|
11:00 am - 11:15 am | Discussion |
11:15 am - 11:45 am | Riccardo Baron (University of Utah, US)
"Molecular dynamics of a histone-binding nanoscale clamp"
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11:45 am - 12:00 pm | Discussion |
12:00 pm - 12:20 pm | Jean-Philip Piquemal (Sorbonne Université, Paris, France)
"Opening a chemical interpretation window on large biomolecular systems - inclusion of electron density models in next generation classical molecular dynamics"
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12:20 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Industrial Applications |
7:30 pm - 7:40 pm | Discussion Leader: Terry Stouch (Science for Solutions LLC, US) |
7:40 pm - 8:10 pm | Hans-Joerg Limbach (Nestle, Switzerland)
"Simulation of crystallization processes in the food industry"
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8:10 pm - 8:20 pm | Discussion |
8:20 pm - 8:45 pm | William Swope (IBM Research, San Jose, CA, US)
"Simulations of star polymers: molecules with application as drug delivery vehicles"
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8:45 pm - 8:55 pm | Discussion |
8:55 pm - 9:20 pm | Agnes Derecskei (Air Products & Chemicals Inc, PA, US)
"Silicon oxide atomic layer deposition from aminosilanes"
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9:20 pm - 9:30 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |