Long talk: 40′, including questions/discussion
Short talk: 25′, including questions/discussion
NB: the speaker can decide to balance his/her time between the presentation and the questions/discussion
Download abstracts here
| Monday June, 27 | 17:00 | Departure of the boat shuttle from la Tour Fondue to Porquerolles Island (meeting point 16:45) | ||
| 17:45 | Check-in reception desk IGESA and registration | |||
| 19:00 – 20:15 | Welcome cocktail and dinner | |||
| Tuesday June, 28
Session 1 |
8:30 – 10:15 | Long | B. Andresen | Maxwellian velocity distributions in slow time |
| Short | R.G. Mantell, D.J. Wales | GPU-Accelerated Exploration of Biomolecular Energy Landscapes | ||
| Long | T. Komatsuzaki | A kinetic disconnectivity graph to decode timescale hierarchy buried in reaction networks | ||
| 10:15 – 10:45 | Coffee Break | |||
| 10:45 – 12:15 | Short | T. Cragnolini, S. Doutreligne, M. Baaden, P. Derreumaux, L. Mazzanti, S. Pasquali | Predicting and exploring complex nucleic acids architectures through a coarse-grained model | |
| Long | J.B. Rommel | Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu110 | ||
| Short | A. Posada-Amarillas | Empirical Potential Ternary Cluster Structure Prediction | ||
| 12:15 – 13:15 | Lunch | |||
| 13:15 – 19:15 | Free time | |||
| 19:15 – 20:15 | Dinner | |||
| 20:30 – 22:30 | Poster session | |||
| Wednesday June, 29
Session 2 |
8:30 – 10:15 | Long | F. Cazals | Energy landscapes: sampling, analysis, and comparison |
| Short | H-P. Cheng, J. Trinastic | Molecular dynamics modeling of mechanical loss in amorphous tantala and titania-doped tantala | ||
| Long | A. Heuer, C.F. Schroer, M. Blank-Burian | The potential energy landscape of glass-forming systems: impact of strong external perturbations | ||
| 10:15 – 10:45 | Coffee Break | |||
| 10:45 – 12:15 | Short | S. Neelamraju | Crystal Structure Prediction and structure solution of two novel polymorphs of Griseofulvin | |
| Long | C. Schoen | Energy landscape explorations in two-dimensional chemical systems | ||
| Short | C.H. Robert | Heme incorporation into artificial four-helix bundles | ||
| 12:15 – 13:15 | Lunch | |||
| Session 3 | 14:00 – 15:20 | Long | E. Rosta | Asymmetric activation of RAF Kinase Dimers |
| Long | Y. Okamoto | Energy Landscape Explored by Generalized-Ensemble Algorithms | ||
| 15:20 – 15:50 | Coffee Break | |||
| 15:50 – 16:45 | Short | M. Wahiduzzaman, B. Sikora, S. Wang, C. Serre, G. Maurin | A computational toolbox for the structure determination of porous hybrid solids | |
| Long | P. Salamon | The landscape of a quantum optimal control problem | ||
| 19:15 – 20:15 | Dinner | |||
| Thursday June, 30
Session 4 |
8:30 – 10:15 | Long | S. Fejer, D. Chakrabarti, D.J. Wales | Cooperativity in clusters of anisotropic particles |
| Short | T. Roach | Evolution: a non-equilibrium thermodynamic perspective | ||
| Long | B. Strodel | Thermodynamics and kinetics of protein aggregation from atomistic simulations | ||
| 10:15-10:45 | Coffee Break | |||
| 10:45 – 12:15 | Short | D. Zagorac | Energy landscape investigation of ZnO using the threshold algorithm method | |
| Long | Arnulf Moebius | Optimizing interval width reduction instead of huntig for the best function value: alternative approaches to root finding and 1D minimization | ||
| 12:15 – 13:15 | Lunch | |||
| 17:00-18:30 | Wine tasting (optional program) | |||
| 19:15 – 21:15 | Dinner at l’Alycastre | |||
| Friday July 1
Session 5 |
8:30 – 10:15 | Long | D. Chakraborty, K. Sen, D.J. Wales | Single base flipping mechanisms and kinetics in a DNA duplex: an energy landscape perspective |
| Short | S.T. Bromley, Andi Cuko | How Does Coordination Affect the Low Lying Minina in Inorganic Clusters | ||
| Long | M. Toda | Time series analysis using wavelet for molecular dynamics simulation of proteins | ||
| 10:15 – 10:45 | Coffee Break | |||
| 10:45 – 11:25 | Long | A. Esta, K. Molloy, M. Vaisset, T. Simeon, P. Bernado, J. Cortes | Exploring the energy landscape of highly-flexible biomolecules with a forest of random trees | |
| 12:15 – 13:15 | Lunch | |||
| 14:30 – 16:30 | Boat tour (optional program) | |||
| 17:15 – 19:15 | Software demos | |||
| 19:15 – 20:15 | Dinner | |||
| Saturday July 2
Session 6 |
8:30 – 10:15 | Long | R.L. Johnston, J.C. Hey, L.C. Smeeton, E. Doyle, M.T. Oakley, D. Sharma | Energy Landscapes of Nano-hydrated Ions and their Relevance to the Hofmeister Series |
| Short | L. Mazzanti | Integrative coarse-grained RNA modeling for small–angle X–ray scattering | ||
| Long | Martin Uhrin, Nicola Marzari, and Chris J. Pickard | Materials Beyond the Periodic Table: A High-Throughput Structure Prediction Study | ||
| 10:15 – 10:45 | Break | |||
| 10:45 – 12:15 | Short | J.W.R. Morgan, D. Mehta, D.J. Wales | Network Properties of Atomic Clusters | |
| Long | N-V. Buchete | Mapping the kinetic folding network of helical and amyloid-forming peptides | ||
| 12:15 – 13:15 | Lunch | |||
| 13:15 – 19:15 | Free time | |||
| 19:15 – 20:15 | Dinner | |||
| Sunday July 3 | 9:00 – 10:00 | Check-out | ||
| 10:00 | Baggage handling at the Igesa reception | |||
| 10:30 | Departure of the boat shuttle from Porquerolles Island to la Tour Fondue | |||
