ESF-LFUI Conference
Energy Landscapes
16-21 July 2012
Preliminary Programme |
The behaviour of most systems of interest in chemical physics, including structural glasses, spin glasses, and biopolymers, is characterized by the presence of competing interactions. As a consequence, the topography and topology defined by the potential energy function is very complex, with an exponential number of local minima separated by energy barriers. Usually no suitable approximation schemes are available to compute dynamical or thermodynamical properties directly from the Hamiltonian of such a complex many-body system. Nevertheless, in many cases, predictions can be made from knowledge of the stationary points of the potential energy function, i.e., from points with vanishing gradient. Such techniques are now commonly referred to as energy landscape methods. Since this approach allows us to map dynamical as well as thermodynamic phenomena onto properties of the energy landscape, they are particularly powerful, and of fundamental importance for a broad spectrum of applications.
Protein folding is a well-known example where investigations of the energy landscape have led to deep insights as well as to improved simulation techniques. In spite of the large number of metastable states, proteins will fold into their native state (which is essential for their biological functioning) in a remarkably short time. This so-called "Levinthal paradox" has been largely resolved by energy landscape methods. Another example is from chemical physics, where reaction rates can be estimated from properties of the local minima and saddle points that connect them. Furthermore, in the understanding of the physics of disordered systems and of the glass transition, energy landscape methods have led to significant progress.
This includes explanations for low-temperature anomalies, where energy landscape properties have even been measured experimentally.
Significant progress has also been made in the application of energy landscape methods as a tool for analytical studies of phase transitions, as well as in the connection between these methods and mathematical methods drawn from geometry and topology.
All these applications depend upon novel simulation and optimization methods. The proposed conference will bring together scientists from the different fields where energy landscape techniques have been or might be used, to meet and exchange ideas, with the aim of enhancing the contact between these communities. The themes will include both atomistic and coarse-grained modelling of systems ranging from peptides to condensed matter, including gas phase and colloidal clusters. Theoretical techniques for global optimisation, thermodynamics and kinetics will be covered, especially "rare events",
as well as the design of force fields for mesoscopic systems and ab initio calculations.
Schedule
Monday 16 July: Afternoon/evening: arrival - registration begins 17.00
Tuesday 17th: Full conference day
Wednesday 18th: Full conference day
Thursday 19th: Half conference day - Half day excursion
Friday 20th: Full conference day
Saturday 21st: Departure after breakfast
| Monday 16 July | |
| 17:00–19:00 | Registration at the ESF Desk |
| 19.00 | Welcome Drink |
| 19:30 | Dinner |
| Tuesday 17 July | |
| 08:30-09:00 | Welcome addresses |
| Session I | |
| 09:00-09:45 | Peter Wolynes, Rice University, US Landscapes of Matter |
| 09:45-10:30 | Austen Angell, Arizona State University, US The topology of the landscapes for strong liquids (and rotator phase crystals) that apparently have high temperature lambda transitions |
| 10:30-11:00 | Coffee break |
| 11:00-11:20 | Lorenzo Bongini, Budapest,HU DNA overstretching: insights from experiments and simulations |
| 11:20-11:40 | Frederic Cazals, Nice, FR Multiscale Analysis of Energy Landscapes based on Discrete Morse-Smale Decompositions and Bifurcations Diagrams |
| 11:40-12:00 | Szilard Fejer, Szeged, HU The role of anisotropy in mesoscopic self-assembly |
| 12:00-12:45 | Martin Schmidt, Université Paris Sud, FR Calorimetry on free clusters: Phase transitions in-between melting and glass transitions. |
| 12:45 | Lunch |
| 14:20-14:40 | Joanne Carr, Cambridge, UK Kinetic transition networks for biological systems |
| 14:40-15:00 | Jing Qin, Leipzig, DE Cycle decomposition of RNA configuration space |
| 15:00-15:45 | Cecilia Clementi, Rice University, US A multiscale approach to characterize macromolecular dynamics and functions |
| 15:45-16:05 | Mary Rohrdanz, Houston, US Efficient exploration of molecular configuration space through application of diffusion maps |
16:05-16:35 | Coffee break |
| Session II | |
|---|---|
16:35-16:55 | Pierre Labastie, Toulouse, FR Use of Distance Geometry to Compute Density of States |
| 16:55-17:40 | Daniel Adrien Stariolo, Universidade Federal do Rio Grande do Sul, BR A landscape perspective of liquid-crystal-like phases in systems with competing interactions |
17:40-18:00 | Jutta Rogal, Bochum, DE Solid-liquid interface free energies extracted from the reweighted path ensemble |
19:00 | Dinner |
20:30-22:00 | Poster session |
| Wednesday 18 July | |
| Session III: | |
| 09:00-09:45 | Teresa Head-Gordon, University of California, Berkeley, US Energy landscape of de novo enzyme catalysis |
09:45-10:30 | Graeme Henkelmann, University of Texas at Austin, USA Methods for calculating rare event dynamics and pathways of solid-solid phase transitions |
| 10:30-10:45 | Group Photo |
10:45-11:15 |
Coffee break |
| 11:15-12:00 | Vanessa de Souza, University of Granada, ES Crystallisation in the Potential Energy Landscape |
| 12:00-12:45 | Andreas Heuer, Universitat Muenster, DE The energy landscape of supercooled liquids: a versatile tool in equilibrium and nonequilibrium situations |
| 12:45 | Lunch |
14:20-14:40 | Rachele Nerrattini, Florence, IT Energy landscapes of classical spin models |
| 14:40-15:00 | Cesare Nardini Florence, IT & Lyon, FR Microcanonical relation between discrete and continuous spin systems |
| 15:00-15:45 | Pietro Faccioli, University of Trento, IT Classical and quantum dynamics of reaction pathways in rare bio-molecular transitions |
| 15:45-16:05 | Christian Schoen, Stuttgart, DE The prescribed path method for the investigation of multi-minima energy landscapes |
| 16:05-16:35 | Coffee break |
| Session IV | |
16:35-16:55 | Judith Rommel, Stuttgart, DE Improvements to the Instanton Method: Tunnelling in Glutamate Mutase |
| 16:55-17:40 | Konstantin Klenin, Karlsruhe Institute of Technology, DE
Characterization of protein landscapes with free energy methods |
| 17:40-18:00 | Bernd Engels, Würzburg, DE New approaches for efficient simulation of complex soft matter |
| 19:00 | Dinner |
| 20:30-22:00 | Poster Session |
| Thursday 19 July | |
| Session V | |
| 09:00-09:45 | Roy Johnston, Birmingham University, UK Energy Landscape Mapping and Global Optimisation for Metal Clusters and Nanoalloys |
| 09:45-10:30 | Paul Barker, Cambridge, UK Folding and binding in heme proteins - are there any unifying features to guide modelling? |
| 10:30-11:00 | Coffee Break |
| 11:00-11:20 | Ionut Georgescu, Irvine, USA A unified framework for thermal and quantum fluctuations: application to structural transitions in large Lennard-Jones clusters |
| 11:20-11:40 | Jakob Stevenson, Cambridge, UK Thermodynamics and point-to-set correlations in a supercooled liquid |
| 11:40-12:00 | Dhagash Mehta, Syracuse, USA Algebraic Geometry methods to find all the stationary points of a potential energy landscape |
| 12:00-12:45 | Birgit Strodel, Research Centre Jülich, DE Exploring the energy landscape of the Alzheimer's amyloid-beta peptide under varying external conditions |
| 12:45 | Lunch |
| 14:00 | Half Day Excursion |
| 19:00 | Dinner |
| Friday 20 July | |
| Session VI | |
| 09:00-09:45 | Arthur Voter, Los Alamos National Laboratory, US The Generality of Parallel Replica Dynamics |
| 09:45-10:30 | John Doye, Oxford University, UK Free energy landscapes for DNA self-assembly |
| 10:30-11:00 | Coffee Break |
| 11:00-11:45 | Leticia Cugliandolo, Université Pierre et Marie Curie - Paris VI, FR
Geometric description of coarsening dynamics |
| 11:45-12:30 | Tiffany Walsh, Warwick University, UK Energy Landscapes on Biomoecules Adsorbed at Interfaces |
| 12:30 | Lunch |
| 14:15-14:35 | Dwaipayan Chakrabarti, Delhi, India Exploring and exploiting nanoscale chirality |
| 14:35-14:55 | Shanadeen Begay, Boston, USA, Conformational Analysis of Small Molecule Systems with Applications to Protein Binding Studies using Statistical Temperature Molecular Dynamics CHARMM |
| 14:55-15:40 | Marco Pettini, Aix-Marseille University, FR, Configuration energy landscapes: from their Riemannian geometry underlying dynamics to their topology underlying phase transitions |
| 15:40-16:00 | Michel Cuendet, New York, USA Adiabatic Free Energy Dynamics |
| 16:00-16:30 | Coffee Break |
| Session VII | |
| 16:30-17:15 | Florent Calvo, University of Lyon, FR Ion clouds confined by high-order electromagnetic traps:shell structures, dynamics, and energy landscapes |
| 17:15-18:00 | Steve Berry, University of Chicago, US Exploring the Links Between Topography and Dynamics |
| 19:00 | Reception and Conference Dinner |
| Saturday 21 July | |
Breakfast and Departure | |
Conference format:
- lectures by invited high level speakers
- short talks by young & early stage researchers
- poster sessions and open discussion periods
- forward look panel discussion about future developments
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Partnership
This conference is organised by the European Science Foundation (ESF) in partnership with the Leopold-Franzens-Universität Innsbruck (LFUI).
