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Durham University

Durham Centre for Soft Matter

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
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)
Understanding the linear and nonlinear response of supercooled liquids in terms of the potential energy landscape

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)
11:00am
Coffee
SESSION 2: NEW APPLICATIONS
11:30am
Halim Kusumaatmaja (Durham University)
Energy landscapes methods for continuum soft matter systems
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
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
4:30pm
Edward Pyzer-Knapp (Harvard University)
Basin hopping for the prediction of molecular crystal structures
4:55pm
Jutta Rogal (Ruhr-Universität Bochum)
Structural phase transformations in solids — Atomistic insight on mechanisms and interface properties
5:20pm
End of talks for Day 1
7:00pm
Drinks reception and dinner
Tuesday 19 August 2014
SESSION 5: BIOMOLECULES II
9:30am
Edina Rosta (King's College London)
Free energies from dynamic weighted histogram analysis
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
11:00am
Coffee
SESSION 6: GLASSES AND JAMMING
11:30am
Fabien Paillusson (University of Barcelona)
Good and bad entropies for jammed materials
12:10pm
Robert Jack (University of Bath)
Using large deviation methods and Markov State Models to characterize metastable ("glassy") states
12:35pm
Stefan Egelhaaf (Heinrich Heine University Düsseldorf)
1:00pm
Lunch
3:00pm
Tour of Durham Cathedral and Castle
Wednesday 20 August 2014
SESSION 7: CLUSTERS II
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
11:00am
Coffee
SESSION 8: BIOMOLECULES III
11:30am
Samuela Pasquali (CNRS and Université Paris Diderot)
12:10pm
Chris Forman (University of Cambridge)
Exploration of the potential energy landscape of the ring pucker system in collagen by solid-state NMR
12:35pm
Cheng Shang (University of Cambridge)
Pathway search in biology molecules
1:00pm
Lunch
SESSION 9: METHODS I
2:30pm
Tamiki Komatsuzaki (Hokkaido University)
Energy landscapes learned from time series and networks
3:10pm
Andrew Ballard (University of Cambridge)
Superposition-enhanced estimation of optimal temperature spacings for parallel tempering simulations
3:35pm
Frederic Cazals (INRIA Sophia Antipolis Méditerranée)
Sampling energy landscapes and comparing the resulting samplings
4:00pm
Tea
SESSION 10: METHODS II
4:30pm
Jacob Stevenson (University of Cambridge)
Superposition-enhanced nested sampling
5:10pm
Christian Schön (Max Planck Institute for Solid State Research, Stuttgart)
5:35pm
Xiaocheng Shang (University of Edinburgh)
On the numerical treatment of dissipative particle dynamics and related systems
6:00pm
End of talks for Day 3
Thursday 21 August 2014
SESSION 11: BIOMOLECULES IV AND ORGANIC POLYMERS
9:30am
Martin Uhrin (University College London)
10:10am
Kyle Sutherland-Cash (University of Cambridge)
Improving basin-hopping for biological systems
10:35am
James Farrell (University of Cambridge)
Clusters of coarse-grained water molecules
11:00am
Coffee
SESSION 12: CLUSTERS III
11:30am
Tomohiro Yanao (Waseda University)
Collective motions of complex molecular systems driven by spontaneous symmetry breaking
11:55am
John Morgan (University of Cambridge)
Energy landscapes of planar colloidal clusters
12:20pm
Szilard Fejér (Szeged University)
Cooperative rearrangements in clusters of anisotropic particles
12:45pm
Lunch and end of workshop

Sponsor

The organisers are delighted to acknowledge support for this meeting from the Faraday Division of the Royal Society of Chemistry.