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.


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)