SUNDAY |
2:00 pm - 9:00 pm | Arrival and Check-in |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | The Future of Molecular Simulation and Quantum Chemistry |
| Discussion Leader: Jay Ponder (Washington University) |
7:40 pm - 8:25 pm | Bill Jorgensen (Yale University)
"Free Energy Perturbation-Guided Lead Optimization"
|
8:25 pm - 8:35 pm | Discussion |
8:35 pm - 9:20 pm | Peter Gill (Australian National University)
"The Future of Quantum Chemistry"
|
9:20 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Accurate Free Energy Calculations |
| Discussion Leader: Pengyu Ren (University of Texas, Austin)
|
9:00 am - 9:35 am | Pengyu Ren (University of Texas, Austin)
"Free Energy Calculations: Methods and Applications"
|
9:35 am - 9:45 am | Discussion |
9:45 am - 10:20 am | J.C. Gumbart (Georgia Institute of Technology)
"Exploring the Complex Free Energy Landscape of Helix Formation"
|
10:20 am - 10:30 am | Discussion |
10:30 am | Coffee Break |
11:00 am - 11:35 am | Wei Yang (Florida State University)
"Orthogonal Space Sampling Methods to Enable Quantitative Free Energy Simulations"
|
11:35 am - 11:45 am | Discussion |
11:45 am - 12:20 pm | Carol Post (Purdue University)
"Thermodynamic Calculations from MD"
|
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 | Status of DFT and Other Low-Cost Wavefunction Methods |
| Discussion Leader: Gus Scuseria (Rice University)
|
7:30 pm - 8:00 pm | Gus Scuseria (Rice University)
"Status of DFT and Recent Progress in Low-Polynomial Cost Wavefunction Methods" |
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | Don Truhlar (University of Minnesota)
"Recent Advances in Incorporating Quantum Effects into Dynamics"
|
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Stefan Grimme (University of Bonn)
"Density Functional Theory for Supramolecular Systems"
|
9:20 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
8:30 am | Group Photo |
9:00 am - 12:30 pm | NMR-Related Calculations |
| Discussion Leader: Dave Case (Rutgers University)
|
9:00 am - 9:35 am | Dave Case (Rutgers University)
"Quantum Fragmentation Approach to Computing Chemical Shifts in Biomolecules" |
9:35 am - 9:45 am | Discussion |
9:45 am - 10:20 am | Teresa Carlomagno (EMBL, Heidelberg)
"Experiment Meets Computation: An NMR-Based Drug Design Approach"
|
10:20 am - 10:30 am | Discussion |
10:30 am | Coffee Break |
11:00 am - 11:35 am | Robert Best (NIDDK, National Institutes of Health)
"NMR Data as an Aid to Force Field Development"
|
11:35 am - 11:45 am | Discussion |
11:45 am - 12:20 pm | Doug Turner (University of Rochester)
"NMR Studies of Oligonucleotides as Benchmarks for RNA Force Fields"
|
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 | Modeling of Protein pKa Values |
| Discussion Leader: Charlie Brooks (University of Michigan)
|
7:30 pm - 8:00 pm | Charlie Brooks (University of Michigan)
"Constant pH Simulations: Exploring Membrane-Bound Proteins and Virus Maturation"
|
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | Jens Nielsen (Novozymes, Copenhagen)
"Electrostatic Field Propagation: Experiments and Calculations"
|
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Jena Shen (University of Maryland, Baltimore)
"Recent Development and Application of All-Atom Constant pH Molecular Dynamics"
|
9:20 pm - 9:30 pm | Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Modeling Biomolecule-Membrane Interactions |
| Discussion Leader: Benoit Roux (University of Chicago)
|
9:00 am - 9:35 am | Benoit Roux (University of Chicago)
"Biomolecule-Membrane Interactions: What Can Be Learned from Polarizable Force Fields?" |
9:35 am - 9:45 am | Discussion |
9:45 am - 10:20 am | Alan Grossfield (University of Rochester Medical Center)
"Insights into G-Protein Coupled Receptors from Simulations at Multiple Resolutions"
|
10:20 am - 10:30 am | Discussion |
10:30 am | Coffee Break |
11:00 am - 11:35 am | Yi Wang (The Chinese University of Hong Kong)
"Free Energy Calculation of Nanodiamond-Membrane Association: The Impact of Shape and Surface Chemistry"
|
11:35 am - 11:45 am | Discussion |
11:45 am - 12:20 pm | Carmen Domene (King's College, London)
"Studies of Ion Conduction Through Cell Membranes Using Free Energy Methods"
|
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 in Conference Evaluation Forms; Discuss Future Site and Scheduling Preferences; Election of the Next Vice Chair |
7:30 pm - 9:30 pm | Community-Assisted Distributed Computing |
| Discussion Leader: Vijay Pande (Stanford University)
|
7:30 pm - 8:00 pm | Vijay Pande (Stanford University)
"Folding@Home: Using Markov State Models and Milliseconds of Molecular Dynamics
to Simulate the Long Timescale Dynamics of Biomolecules" |
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | Gianni De Fabritiis (Universitat Pompeu Fabra)
"High-Throughput Molecular Dynamics"
|
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Rhiju Das (Stanford University)
"RNA Design Rules from a Massive Open Laboratory"
|
9:20 pm - 9:30 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Methods for Treatment of Transition Metals |
| Discussion Leader: Clark Landis (University of Wisconsin)
|
9:00 am - 9:35 am | Clark Landis (University of Wisconsin)
"Valence Bond-like Descriptions of Transition Metal Complexes, Jahn-Teller Effects and Empirical Valence Bond Force Fields" |
9:35 am - 9:45 am | Discussion |
9:45 am - 10:20 am | Angela Wilson (University of North Texas)
"Towards Quantum Chemical Accuracy for Transition Metal Species" |
10:20 am - 10:30 am | Discussion |
10:30 am | Coffee Break |
11:00 am - 11:35 am | Rob Deeth (University of Warwick)
"Transition Metal Force Fields with Explicit d-Electron Effects"
|
11:35 am - 11:45 am | Discussion |
11:45 am - 12:20 pm | Laura Gagliardi (University of Minnesota)
"Multiconfigurational Pair Density Functional Theory for Transition Metal Containing Systems" |
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 | Coarse Grained and Multi-Scale Modeling |
| Discussion Leader: Cecilia Clementi (Rice University)
|
7:30 pm - 8:00 pm | Cecilia Clementi (Rice University)
"Multiscale Characterization of the Photocycle of Photoactive Yellow Protein"
|
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | Siewert-Jan Marrink (University of Groningen)
"Adaptive Resolution Simulations Using the Martini Force Field"
|
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Christian Holm (Universität Stuttgart)
"Modelling of Ionic Liquids Across Scales"
|
9:20 pm - 9:30 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |