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