Programme
Conference Booklet (includes small adjustments, posted Friday 15 August)
Symposium
Friday 15 August 2014
Lecture Theatre 405 at the Durham Business School
There is no charge for the symposium but, for catering purposes, please register (selecting just the Friday symposium) if you wish to attend.
On arrival, the registration desk will be open from 11:30am to 5pm in the Reception of the Business School.
| 12:00pm | Lunch |
| 1:00pm | Welcome and opening remarks |
| 1:05pm |
David Wales (University of Cambridge)
Exploring energy landscapes: From molecules to nanodevices
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| 1:50pm |
Graeme Henkelman (University of Texas)
Some recent developments in saddle point finding methods: Gradient squared minimization; solid state transitions; and temperature accelerated adaptive kinetic Monte Carlo
|
| 2:35pm | Refreshments |
| 3:05pm |
Vinothan Manoharan (Harvard University)
Surveying landscapes through experiments on colloids
|
| 3:50pm |
Andreas Heuer (University of Muenster) |
| 4:35pm | Further informal discussion (optional) |
| 6:30pm | Barbecue (payment required) |
Workshop
Talks will take place in Lecture Theatre CG85 in the Department of Chemistry.
For participants who did not attend the Friday symposium, the registration desk will be open from 9am to 1pm in the Chem Café area adjacent to CG85 on Monday 18 August.
Posters will be displayed in the Chem Café throughout the meeting for browsing and discussion during coffee and tea breaks.
Monday 18 August 2014
| SESSION 1: CLUSTERS I | |
| 9:30am |
Iwao Ohmine (Institute for Molecular Science, Okazaki)
Water dynamics: Fluctuation, reaction and phase transition dynamics
|
| 10:10am |
Dmitri Schebarchov (University of Cambridge)
Global optimisation for multicomponent material systems
|
| 10:35am |
Maria Cameron (University of Maryland)
|
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11:00am
|
Coffee
|
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SESSION 2: NEW APPLICATIONS
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11:30am
|
Halim Kusumaatmaja (Durham University)
Energy landscapes methods for continuum soft matter systems
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| 12:10pm |
Judith Rommel (University of Cambridge)
Chemisorption on metal surfaces: The role of quantum tunnelling
|
| 12:35pm |
Boris Fackovec (University of Cambridge)
Simulating dynamics of rare events using discretised relaxation path sampling
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1:00pm
|
Lunch
|
| SESSION 3: BIOMOLECULES I | |
| 2:30pm |
Roy Johnston (University of Birmingham)
|
| 3:10pm |
Debayan Chakraborty (University of Cambridge)
Insights into the folding mechanism and kinetics of RNA tetraloop hairpins using Discrete Path Sampling
|
| 3:35pm |
Antonia Mey (Free University of Berlin)
|
| 4:00pm | Tea |
|
SESSION 4: SOLIDS
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4:30pm
|
Edward Pyzer-Knapp (Harvard University)
Basin hopping for the prediction of molecular crystal structures
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4:55pm
|
Jutta Rogal (Ruhr-Universität Bochum)
Structural phase transformations in solids — Atomistic insight on mechanisms and interface properties
|
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5:20pm
|
End of talks for Day 1
|
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7:00pm
|
Drinks reception and dinner
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Tuesday 19 August 2014
|
SESSION 5: BIOMOLECULES II
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9:30am
|
Edina Rosta (King's College London)
Free energies from dynamic weighted histogram analysis
|
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10:10am
|
Yassmine Chebaro (University of Cambridge)
Exploring the conformational ensemble of an intrinsically disordered protein
|
|
10:35am
|
Joanne Carr (University of Cambridge)
Energy landscapes of a hairpin peptide including NMR chemical shift restraints
|
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11:00am
|
Coffee
|
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SESSION 6: GLASSES AND JAMMING
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11:30am
|
Fabien Paillusson (University of Barcelona)
Good and bad entropies for jammed materials
|
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12:10pm
|
Robert Jack (University of Bath)
Using large deviation methods and Markov State Models to characterize metastable ("glassy") states
|
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12:35pm
|
Stefan Egelhaaf (Heinrich Heine University Düsseldorf)
|
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1:00pm
|
Lunch
|
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3:00pm
|
Tour of Durham Cathedral and Castle
|
Wednesday 20 August 2014
|
SESSION 7: CLUSTERS II
|
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9:30am
|
Dwaipayan Chakrabarti (University of Birmingham)
On the design of supracolloidal chirality |
|
10:10am
|
Ray Sehgal (University of Massachusetts)
Describing the phase behavior of thermodynamically small colloidal particle assemblies using coarse-grained free energy landscapes
|
|
10:35am
|
Lewis Smeeton (University of Birmingham)
Global optimisation of hydrated sulfate clusters
|
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11:00am
|
Coffee
|
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SESSION 8: BIOMOLECULES III
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11:30am
|
Samuela Pasquali (CNRS and Université Paris Diderot)
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12:10pm
|
Chris Forman (University of Cambridge)
Exploration of the potential energy landscape of the ring pucker system in collagen by solid-state NMR
|
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12:35pm
|
Cheng Shang (University of Cambridge)
Pathway search in biology molecules
|
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1:00pm
|
Lunch
|
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SESSION 9: METHODS I
|
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2:30pm
|
Tamiki Komatsuzaki (Hokkaido University)
Energy landscapes learned from time series and networks
|
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3:10pm
|
Andrew Ballard (University of Cambridge)
Superposition-enhanced estimation of optimal temperature spacings for parallel tempering simulations
|
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3:35pm
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Frederic Cazals (INRIA Sophia Antipolis Méditerranée) Sampling energy landscapes and comparing the resulting samplings |
|
4:00pm
|
Tea
|
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SESSION 10: METHODS II
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4:30pm
|
Jacob Stevenson (University of Cambridge)
Superposition-enhanced nested sampling
|
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5:10pm
|
Christian Schön (Max Planck Institute for Solid State Research, Stuttgart)
|
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5:35pm
|
Xiaocheng Shang (University of Edinburgh)
On the numerical treatment of dissipative particle dynamics and related systems
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6:00pm
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End of talks for Day 3
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Thursday 21 August 2014
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SESSION 11: BIOMOLECULES IV AND ORGANIC POLYMERS
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9:30am
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Martin Uhrin (University College London)
|
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10:10am
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Kyle Sutherland-Cash (University of Cambridge)
Improving basin-hopping for biological systems
|
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10:35am
|
James Farrell (University of Cambridge)
Clusters of coarse-grained water molecules
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11:00am
|
Coffee
|
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SESSION 12: CLUSTERS III
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11:30am
|
Tomohiro Yanao (Waseda University)
Collective motions of complex molecular systems driven by spontaneous symmetry breaking
|
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11:55am
|
John Morgan (University of Cambridge)
Energy landscapes of planar colloidal clusters
|
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12:20pm
|
Szilard Fejér (Szeged University)
Cooperative rearrangements in clusters of anisotropic particles
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12:45pm
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Lunch and end of workshop
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Sponsor
The organisers are delighted to acknowledge support for this meeting from the Faraday Division of the Royal Society of Chemistry.