New Frontiers in the Characterization of Molecular Systems

9 Apr 2015, 09:30 → 10 Apr 2015, 15:50 GB

Higgs Centre

Gianpaolo Gobbo (The University of Edinburgh)

Thursday, 9 April

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

10:30 → 10:50 Coffee Break

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

11:50 → 13:30 Lunch Break

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

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

14:30 → 14:50 Coffee Break

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

15:50 → 16:30 An extended Hamiltonian approach to continuous tempering (Gianpaolo Gobbo)

Friday, 10 April

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

10:30 → 10:50 Coffe Break

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

11:50 → 13:30 Lunch Break

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

14:30 → 14:50 Coffe Break

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