This workshop is designed to cover common aspects of energy landscapes research from a diverse range of fields. The themes will include both atomistic and coarse-grained modelling of systems ranging from peptides to condensed matter, including gas phase clusters and colloidal clusters. Theoretical techniques for global optimisation, thermodynamics and kinetics will be covered, especially "rare events", as well as design of force fields for mesoscopic systems and ab initio calculations. The format will revert to the older Telluride style, with a small number of longer presentations allowing for detailed discussion of the material driven by the audience. Further discussions are expected to happen during the outdoor activities. The first week will focus on techniques for exploring landscapes, and applications to biomolecules and rare events; the second week will focus on coarse-grained modelling.
Papers: to provide an exchange of ideas before and after the meeting pdf files will be posted here for download.
Papers from Steve Berry and coworkers: Space-time properties of Gram-Schmidt vectors, Principal component analysis of potential energy surfaces, Topographies, interparticle forces and dynamics, Chaotic dynamics in small inert gas clusters: The influence of potential energy saddles, CHEMICAL REACTION DYNAMICS: MANY-BODY CHAOS AND REGULARITY, Some powerpoint slides.
Papers from Jon Doye and coworkers: Controlling crystallization and its absence, Reversible self-assembly of patchy particles into monodisperse icosahedral clusters, The self-assembly and evolution of homomeric protein complexes, DNA nanotweezers studied with a coarse-grained model of DNA, The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry, Templated self-assembly of patchy particles.
Papers from Daan Frenkel and coworkers: Phase diagram of Hertzian spheres, Design Principles for Broad-Spectrum Protein-Crystal Nucleants with Nanoscale Pits, Anomalous phase behavior of liquid-vapor phase transition in binary mixtures of DNA-coated particles,
Papers from Roy Johnston and coworkers: How many dimensions are required to approximate the potential energy landscape of a model protein?, Analyzing energy landscapes for folding model proteins, Characterizing Potential Surface Topographies through the Distribution of Saddles and Minima, Topographical complexity of multidimensional energy landscapes, Development and optimisation of a novel genetic algorithm for studying model protein folding.
Papers from Peter Salamon and coworkers: Tensile Forces and Shape Entropy Explain Observed Crista Structure in Mitochondria.
Papers from Christian Schoen and coworkers: Finite-Time Thermodynamics and the Optimal Control of Chemical Syntheses, Competitive trapping in complex state spaces, Finite-time thermodynamics and the gas-liquid phase transition, Structure prediction in solid state chemistry as an approach to rational synthesis planning, Prediction, determination and validation of phase diagrams via the global study of energy landscapes.
Papers from David Wales and coworkers: Shells, tubes, and spirals, Energy landscapes: some new horizons, Colloidal clusters, Abeta1-42, Folding a knotted protein, Designing helical architectures, Calculating rate constants and committor probabilities for transition networks by graph transformation, Energy landscapes: calculating pathways and rates.
SCHEDULE FOR
Presentations are scheduled for an hour, including audience participation. A selection of the presentations given at the workshop can be downloaded by clicking the PDF or PPT icon next to the title. Login details are posted on the whiteboard, or can be obtained from Chris.
Week 1, 25th July to 29th July
Monday 25th July.
Breakfast 7.30 to 8.30.
8.30 to 9.30 Roy Johnston: Energy Landscapes for Nanoalloy Clusters
9.30 to 9.45 break
9.45 to 10.45 Paul Strodel: Studies on Free Energy of Ion Permeation through a Bacterial porin
10.45 to 11.00 break
11.00 to 12.00 Steve Berry: Using local Liapunov exponents to relate dynamics
to topographies on complex energy surfaces
Lunch/discussions: 12.00 to 13.00.
Afternoon: self-organisation (i.e. arrange your own discussions/hiking etc.).
Tuesday July 26th.
Breakfast 7.30 to 8.30.
8.30 to 9.30 Tim Zwier: Exploring potential energy landscapes of isolated molecules
and molecular clusters with lasers
9.30 to 9.45 break
9.45 to 10.45 Yuguang Mu: Gating mechanism of Aquaporin, one dimensional or multi-dimensional?
10.45 to 11.00 break
11.00 to 12.00 Arnulf Moebius: Thermal cycling with GULP
Lunch/discussions: 12.00 to 13.00.
Afternoon: self-organisation
18:00 - 19:15 pm, Palm Theatre "Green Chemistry . . . For Real" By Eric J. Beckman, University of Pittsburgh George M. Bevier Professor of Engineering and Co-Director of the Mascaro Center for Sustainable Innovation, 2011 Stephen Berry Lecturer
Wednesday July 27th.
Breakfast 7.30 to 8.30.
8.30 to 9.30 Johannes Dieterich: Latest developments in the OGOLEM framework: Bigger, Better, Faster
9.30 to 9.45 break
9.45 to 10.45 Pradipta Bandyopadhyay: New Monte Carlo based optimization algorithm for sampling low energy structures of large water clusters"
10.45 to 11.00 break
11.00 to 12.00 Mark Oakley: Energy Landscape and Global Optimisation
for a Frustrated Model Protein
Lunch/discussions: 12.00 to 13.00.
Afternoon: self-organisation.
Thursday 28th July.
Breakfast 7.30 to 8.30.
8.30 to 9.30 Tamiki Komatsuzaki: How can we "mine" effective energy landscapes of proteins from single molecule time series in the violation of local equilibrium and detailed balance?
9.30 to 9.45 break
9.45 to 10.45 Jake Stevenson: Cooperative dynamics in supercooled liquids
10.45 to 11.00 break
11.00 to 12.00 Jin Wang: Ligand binding energy landscape and specificity of biomolecular recognition
Lunch/discussions: 12.00 to 13.00.
Afternoon: self-organisation.
18.00 till dark: picnic in the grassy area of Telluride Lodge
Friday 29th July.
Breakfast 7.30 to 8.30.
Morning session: 8.30 to 12.00.
8.30 to 9.30 Paolo Sibani: Entropic algorithms and the lid method
as exploration tools for complex landscapes
9.30 to 9.45 break
9.45 to 10.45 Christian Schoen: Exploration of the empirical potential and ab initio
landscape of MgF2-trimer and tetramer, using the threshold algorithm
10.45 to 11.00 break
11.00 to 12.00 Peter Salamon: Mitochondrial inner membrane structure
Lunch/discussions: 12.00 to 13.00.
Afternoon: self-organisation.
Week 2, 1st August to 5th August
Monday 1st August. TALKS MOVED TO THE AFTERNOON FOR TODAY ONLY
14.00 to 15.00 Dave Leitner: Energy Flow and the Conformational Dynamics of Large Molecules and Clusters
15.00 to 15.15 break
15.15 to 16.15 Vanessa de Souza: Crystallisation in the Energy Landscape
16.15 to 16.30 break
16.30 to 17.30 Laura Filion: Crystal nucleation of hard spheres: A numerical study
Afternoon: self-organisation AND Programme Grant participants business meeting.
Tuesday 2nd August.
Breakfast 7.30 to 8.30.
8.30 to 9.30 Ron Elber: On the temperature of evolution, and the migration of proteins between folds
9.30 to 9.45 break
9.45 to 10.45 Nuria Plattner: An infinite swapping approach to the
rare-event sampling problem
10.45 to 11.00 break
11.00 to 12.00 Manuel Athenes: Generalization and applications of the graph transformation technique/Calculation of rate constants from transition path sampling with a Lyapunov bias.
Lunch/discussions: 12.00 to 13.00.
Afternoon: self-organisation
18:00 - 19:15 pm, Palm Theatre "The Evolution of Diversity" By Paul Rainey, Professor of Evolutionary Genetics, New Zealand Institute for Advanced Study, Auckland & Max Planck Institute for Evolutionary Biology AND By Forest Rohwer, Professor of Biology at San Diego State University
Wednesday 3rd August.
Breakfast 7.30 to 8.30.
8.30 to 9.30 Birgit Strodel: Multiscale Approaches to Protein-Protein Interaction Modelling
9.30 to 9.45 break
9.45 to 10.45 Chris Heard: Structure determination of small CuAg nanoalloys using the Energy Landscape approach
10.45 to 11.00 break
11.00 to 12.00 Dejan Zagorac: Structure prediction and energy landscapes exploration
in solids (PbS and ZnO system)
Lunch/discussions: 12.00 to 13.00.
Afternoon: self-organisation.
Thursday 4th August.
Breakfast 7.30 to 8.30.
8.30 to 9.30 Szilard Fejer: Anisotropy of building blocks in mesoscopic systems
9.30 to 9.45 break
9.45 to 10.45 Mark Miller: Controlling the Selectivity and Cooperativity of Protein--Substrate Binding
10.45 to 11.00 break
11.00 to 12.00 Steve Plotkin: Exploring Energy Landscapes to Understand and Treat Protein Misfolding-Related Disease"
Lunch/discussions: 12.00 to 13.00.
Afternoon: self-organisation.
18.00 till dark: picnic in the grassy area of Telluride Lodge
Friday 5th August.
Breakfast 7.30 to 8.30.
8.30 to 9.30 Chris Whittleston: Structure Prediction for Influenza Virus I
9.30 to 9.45 break
9.45 to 10.45 Kyle Sutherland-Cash: Structure Prediction for Influenza Virus II
10.45 to 11.00 break
11.00 to 12.00 Samuel Cukierman: Proton transfer in biomolecules
Lunch/discussions: 12.00 to 13.00.
Afternoon: self-organisation.
The inaugural Telluride winter workshop was held in the first week of April 2007. Photographs can be found in this compressed tar file.
The previous workshop ran from 25th July 2005 to 5rd August 2005. Here is the group photograph from the 2003 meeting:
Cambridge group photographs from the 2005 workshop.