Name: New Frontiers in the Characterization of Molecular Systems
Start: 2015-04-09T09:30:00+01:00
End: 2015-04-10T15:50:00+01:00
Location: Higgs Centre

New Frontiers in the Characterization of Molecular Systems

from Thursday 9 April 2015 (09:30) to Friday 10 April 2015 (15:50)

Monday 6 April 2015
Tuesday 7 April 2015
Wednesday 8 April 2015
Thursday 9 April 2015

09:30 Property-guided energy landscape sampling for molecular design (Julien Michel, Edinburgh)
Property-guided energy landscape sampling for molecular design (Julien Michel, Edinburgh)
09:30 - 10:30

10:30 Coffee Break
Coffee Break
10:30 - 10:50

10:50 HTMD: A complete software environment for high-throughput molecular dynamics (Gianni De Fabritiis, Barcelona)
HTMD: A complete software environment for high-throughput molecular dynamics (Gianni De Fabritiis, Barcelona)
10:50 - 11:50

11:50 Lunch Break
Lunch Break
11:50 - 13:30

13:30 Calculating Probability Densities to Predict Entropy Changes in Molecular Systems (David Huggins, Cambridge)
Calculating Probability Densities to Predict Entropy Changes in Molecular Systems (David Huggins, Cambridge)
13:30 - 14:00

14:00 Determining Macromolecular Entropy from Force (Richard Henchman, Manchester)
Determining Macromolecular Entropy from Force (Richard Henchman, Manchester)
14:00 - 14:30

14:30 Coffee Break
Coffee Break
14:30 - 14:50

14:50 Enhancing the force-field and the sampling in MD (Carlo Camilloni, Cambridge)
Enhancing the force-field and the sampling in MD (Carlo Camilloni, Cambridge)
14:50 - 15:50

15:50 An extended Hamiltonian approach to continuous tempering (Gianpaolo Gobbo)
An extended Hamiltonian approach to continuous tempering (Gianpaolo Gobbo)
15:50 - 16:30
Friday 10 April 2015

09:30 The transition-based reweighting analysis method (Frank Noe, Berlin)
The transition-based reweighting analysis method (Frank Noe, Berlin)
09:30 - 10:30

10:30 Coffe Break
Coffe Break
10:30 - 10:50

10:50 Advanced sampling with Diffusion Coordinates (Cecilia Clementi, Houston)
Advanced sampling with Diffusion Coordinates (Cecilia Clementi, Houston)
10:50 - 11:50

11:50 Lunch Break
Lunch Break
11:50 - 13:30

13:30 Clustering by fast search-and-find of density peaks (Alessandro Laio, Triest)
Clustering by fast search-and-find of density peaks (Alessandro Laio, Triest)
13:30 - 14:30

14:30 Coffe Break
Coffe Break
14:30 - 14:50

14:50 Efficient sampling of dynamical pathways in equilibrium kinetic networks (Peter Bolhuis, Amsterdam)
Efficient sampling of dynamical pathways in equilibrium kinetic networks (Peter Bolhuis, Amsterdam)
14:50 - 15:50

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