New Frontiers in the Characterization of Molecular Systems


Molecular dynamics and related simulation methods have proven to be effective tools to investigate the behaviour of complex systems in chemistry, biology and physics. MD is nowadays an important aid in refining experimental models, for predicting the behavior of novel materials, and for probing systematically how molecules fold and reshape to perform the functions of life. Yet the computational difficulty of performing effective simulations of very large biomolecules is still tremendous due to the need to treat large numbers of atoms, the typical metastable behaviour displayed by these, and the wide range of different timescales involved in their dynamical evolution. Methods are therefore needed both to enhance the sampling power of simulations and to interpret the data obtained by those, ideally merging these two features together. In this workshop, we bring together researchers interested in the design of state-of-the-art methods for the sampling of complex chemical landscapes. We are particularly interested to hear about highly novel methods and new types of algorithms.

This workshop is organized on two sites: on Thursday at the Maxwell Foundation in New Town, on Friday at the Higgs Centre Room in JCMB. The lectures on Thursday will be of a somewhat more specialized nature than those on Friday. Moreover, space at the Maxwell Foundation is heavily constrained. Attendance on Thursday is therefore by application (To apply, please send an e-mail to gianpaolo.gobbo [at] with details about motivations to attend). There is more flexibility with regard to Friday’s event at JCMB, although registration is still requested so that we are aware of numbers. Attendance is free but a fee (10£/lunch) will be charged to those participating to the catered meals.


See the full timetable on Indico

9 Apr / 08:30—09:30
Property-guided energy landscape sampling for molecular design (Julien Michel, Edinburgh) (1h00′)
9 Apr / 09:50—10:50
HTMD: A complete software environment for high-throughput molecular dynamics (Gianni De Fabritiis, Barcelona) (1h00′)
9 Apr / 12:30—13:00
Calculating Probability Densities to Predict Entropy Changes in Molecular Systems (David Huggins, Cambridge) (0h30′)
9 Apr / 13:00—13:30
Determining Macromolecular Entropy from Force (Richard Henchman, Manchester) (0h30′)
9 Apr / 13:50—14:50
Enhancing the force-field and the sampling in MD (Carlo Camilloni, Cambridge) (1h00′)
9 Apr / 14:50—15:30
An extended Hamiltonian approach to continuous tempering (Gianpaolo Gobbo) (0h40′)
10 Apr / 08:30—09:30
The transition-based reweighting analysis method (Frank Noe, Berlin) (1h00′)
10 Apr / 09:50—10:50
Advanced sampling with Diffusion Coordinates (Cecilia Clementi, Houston) (1h00′)
10 Apr / 12:30—13:30
Clustering by fast search-and-find of density peaks (Alessandro Laio, Triest) (1h00′)
10 Apr / 13:50—14:50
Efficient sampling of dynamical pathways in equilibrium kinetic networks (Peter Bolhuis, Amsterdam) (1h00′)

New Frontiers in the Characterization of Molecular Systems

Higgs Centre Workshop
The Higgs Centre for Theoretical Physics
School of Physics and Astronomy
James Clerk Maxwell Building
Peter Guthrie Tait Road
Maxwell Foundation
14 India St
  • Cecilia CLEMENTI (Rice U.)
  • Gianpaolo GOBBO (Edinburgh)
  • Ben LEIMKUHLER (Edinburgh)
  • Julien MICHEL (Edinburgh)
  • Frank NOÉ (Berlin)