Sunday |
4:00 pm - 8:00 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 | Keynote Session: Frontiers in Computational Molecular Science |
| Discussion Leader: Kenneth Merz (Michigan State University, USA) |
7:40 pm - 8:00 pm | Introduction by Discussion Leader |
8:00 pm - 8:35 pm | Rommie Amaro (University of California, San Diego, USA) "Multi-Scale Dynamics: Molecules to Cells" |
8:35 pm - 8:45 pm | Discussion |
8:45 pm - 9:20 pm | David Wales (University of Cambridge, United Kingdom) "Multifunctional Energy Landscapes" |
9:20 pm - 9:30 pm | Discussion |
Monday |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Catalysis and Reactivity |
| Discussion Leader: Vicente Moliner (Jaume I University, Spain) |
9:00 am - 9:15 am | Introduction by Discussion Leader |
9:15 am - 9:45 am | Ignacio Tunon (University of Valencia, Spain) "Challenges in Computational Enzymology" |
9:45 am - 9:55 am | Discussion |
9:55 am - 10:25 am | Fahmi Himo (Stockholm University, Sweden) "Quantum Chemical Modeling of Asymmetric Biocatalytic Reactions" |
10:25 am - 10:35 am | Discussion |
10:35 am - 11:05 am | Coffee Break |
11:05 am - 11:35 am | Johan Aqvist (Uppsala University, Sweden) "Entropy and Enzyme Catalysis" |
11:35 am - 11:45 am | Discussion |
11:45 am - 12:15 pm | Marcus Elstner (Institute of Physical Chemistry, Karlsruhe Institute of Technology, Germany) "Multi-Scale Methods for Electron and Exciton Transfer" |
12:15 pm - 12:25 pm | Discussion |
12:25 pm - 12:30 pm | General Discussion |
12:30 pm | Lunch |
1:30 pm - 4:30 pm | Free Time |
4:30 pm - 6:00 pm | Poster Session |
6:00 pm - 8:00 pm | Quantum Chemistry |
| Discussion Leader: Julia Rice (IBM, USA) |
6:00 pm - 6:15 pm | Introduction by Discussion Leader |
6:15 pm - 6:40 pm | Garnet Chan (Princeton University, USA) "New Electronic Structure Methods for Computational Chemistry" |
6:40 pm - 6:50 pm | Discussion |
6:50 pm - 7:15 pm | Benedetta Mennucci (University of Pisa, Italy) "QM-Based Multiscale Strategies for Photo-Induced Processes in Embedded Systems" |
7:15 pm - 7:25 pm | Discussion |
7:25 pm - 7:50 pm | Alexandre Tkachenko (Fritz Haber Institute of the Max Planck Society, Germany) "Non-Covalent Van der Waals Interactions in Molecular Materials: A Solved Problem?" |
7:50 pm - 8:00 pm | Discussion |
8:00 pm | Dinner |
Tuesday |
7:30 am - 8:30 am | Breakfast |
8:30 am | Group Photo |
9:00 am - 12:30 pm | Simulation Across Scales |
| Discussion Leader: Victor Guallar (Barcelona Supercomputing Center, Spain) |
9:00 am - 9:15 am | Introduction by Discussion Leader |
9:15 am - 9:45 am | Modesto Orozco (Institute for Research in Biomedicine (IRB Barcelona), Spain) "Multiscale Simulation of DNA" |
9:45 am - 9:55 am | Discussion |
9:55 am - 10:25 am | Qiang Cui (University of Wisconsin-Madison, USA) "Understanding Metalloenzyme Catalysis with QM/MM Free Energy Simulations" |
10:25 am - 10:35 am | Discussion |
10:35 am - 11:05 am | Coffee Break |
11:05 am - 11:35 am | Todd Martinez (Stanford University, USA) "GPU-Accelerated Ab Initio Molecular Dynamics of Ground and Excited States" |
11:35 am - 11:45 am | Discussion |
11:45 am - 12:15 pm | Peter Bolhuis (University of Amsterdam, The Netherlands) "Bridging Length and Time Scales in Biomolecular Systems" |
12:15 pm - 12:25 pm | Discussion |
12:25 pm - 12:30 pm | General Discussion |
12:30 pm | Lunch |
1:30 pm - 4:30 pm | Free Time |
4:30 pm - 6:00 pm | Poster Session |
6:00 pm - 8:00 pm | Chemical Reactions and Dynamics |
| Discussion Leader: Angels Gonzalez-Lafont (Universitat Autonoma de Barcelona, Spain) |
6:00 pm - 6:15 pm | Introduction by Discussion Leader |
6:15 pm - 6:40 pm | Sharon Hammes-Schiffer (University of Illinois at Urbana-Champaign, USA) "Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer" |
6:40 pm - 6:50 pm | Discussion |
6:50 pm - 7:15 pm | Jeremy Harvey (KU Leuven, Belgium) "Insight into Enzyme Reactivity and Photophysics Using QM/MM and Molecular Dynamics" |
7:15 pm - 7:25 pm | Discussion |
7:25 pm - 7:50 pm | Irene Burghardt (Goethe University Frankfurt, Germany) "High-Dimensional Quantum Dynamics of Functional Organic Polymer Materials: Coherence and Correlations at the Nanoscale" |
7:50 pm - 8:00 pm | Discussion |
8:00 pm | Dinner |
Wednesday |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Biomolecular Simulations and Drug Discovery |
| Discussion Leader: Woody Sherman (Schrodinger, USA) |
9:00 am - 9:15 am | Introduction by Discussion Leader |
9:15 am - 9:40 am | Zoe Cournia (Academy of Athens, Greece) "Investigating the Structure and Dynamics of the PI3Kα Wild-Type and Oncogenic Mutants for Potential Allosteric Modulation" |
9:40 am - 9:45 am | Discussion |
9:45 am - 10:10 am | Alessio Lodola (University of Parma, Italy) "Designing Better Ligands with Metadynamics" |
10:10 am - 10:15 am | Discussion |
10:15 am - 10:45 am | Coffee Break |
10:45 am - 11:10 am | Heidi Koldso (D. E. Shaw Research, USA) "Permeation, Gating, and Modulation of a TRP Channel" |
11:10 am - 11:15 am | Discussion |
11:15 am - 11:40 am | Marco De Vivo (Istituto Italiano di Tecnologia (IIT), Italy) "Multiscale Molecular Simulations to Investigate Metalloenzymes of Pharmaceutical Relevance" |
11:40 am - 11:45 am | Discussion |
11:45 am - 12:10 pm | Petra Imhof (Free University of Berlin, Germany) "Communication in Proteins and Protein-Ligand Complexes" |
12:10 pm - 12:15 pm | Discussion |
12:15 pm - 12:30 pm | General Discussion |
12:30 pm | Lunch |
1:30 pm - 4:30 pm | Free Time |
4:30 pm - 6:00 pm | Poster Session |
6:00 pm - 8:00 pm | Free Energy Methods and Enhanced Sampling |
| Discussion Leader: William Swope (IBM, USA) |
6:00 pm - 6:15 pm | Introduction by Discussion Leader |
6:15 pm - 6:40 pm | Gerhard Hummer (Max Planck Institute of Biophysics, Germany) "Shoot First, Ask Questions Later" |
6:40 pm - 6:50 pm | Discussion |
6:50 pm - 7:15 pm | Frank Noe (Freie Universität Berlin, Germany) "Multi-Ensemble Markov Models: Thermodynamics and Rare-Event Kinetics" |
7:15 pm - 7:25 pm | Discussion |
7:25 pm - 7:50 pm | Lee Woodcock (University of South Florida, USA) "Obtaining Accurate QM/MM Free Energies Using Novel Sampling and Reweighting Approaches" |
7:50 pm - 8:00 pm | Discussion |
8:00 pm | Dinner |
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 | Mechanisms and Modelling |
| Discussion Leader: Maria Ramos (Instituto de Ciências, Tecnologias e Agroambiente (ICETA), Universidade do Porto, Portugal) |
9:00 am - 9:15 am | Introduction by Discussion Leader |
9:15 am - 9:45 am | Adrian Roitberg (University of Florida, USA) "Extending the Range of Simulations with Constant pH Methods" |
9:45 am - 9:55 am | Discussion |
9:55 am - 10:25 am | Massimo Noro (Unilever Research & Development Port Sunlight Laboratory, United Kingdom) "Modelling for Industrial Applications" |
10:25 am - 10:35 am | Discussion |
10:35 am - 11:05 am | Coffee Break |
11:05 am - 11:35 am | Angelos Michaelides (University College London, United Kingdom) "Interfacial and Confined Water: Insight from Atomistic and Ab Initio Methods" |
11:35 am - 11:45 am | Discussion |
11:45 am - 12:15 pm | Jan Jensen (University of Copenhagen, Denmark) "Quantum Biochemistry" |
12:15 pm - 12:25 pm | Discussion |
12:25 pm - 12:30 pm | General Discussion |
12:30 pm | Lunch |
1:30 pm - 4:30 pm | Free Time |
4:30 pm - 6:00 pm | Poster Session |
6:00 pm - 8:00 pm | Simulations: Pushing the Boundaries |
| Discussion Leader: Sarah Harris (University of Leeds, United Kingdom) |
6:00 pm - 6:15 pm | Introduction by Discussion Leader |
6:15 pm - 6:40 pm | Rebecca Wade (Heidelberg Institute for Theoretical Studies / Heidelberg University, Germany) "The Charged Affairs of Proteins: Simulating the Weak and the Strong" |
6:40 pm - 6:50 pm | Discussion |
6:50 pm - 7:15 pm | Syma Khalid (University of Southampton, United Kingdom) "Membrane Simulations at Multiple Scales: Successes, Limitations and Outlook" |
7:15 pm - 7:25 pm | Discussion |
7:25 pm - 7:50 pm | Ross Walker (San Diego Supercomputer Center, USA) "Taking Molecular Dynamics Beyond 11: The Importance of Hardware+Software Co-Design" |
7:50 pm - 8:00 pm | Discussion |
8:00 pm | Dinner |
Friday |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |