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The University of Southampton
Institute for Life Sciences

Symposium: Combining Simulation and Experiment in Molecular Imaging  Event

Photo credit: David Barlow
16:00 - 19:30
25 May 2016
University of Southampton, Highfield Campus, Life Sciences Building B85, Lecture Room 2207.

For more information regarding this event, please email Adam Corres at .

Event details

Experimental data from various sources can be used to steer simulations of biomolecules and molecular assemblies. With this Micro-Symposium, we explore the interface between simulation and experiment, covering techniques such as Small Angle X-ray Scattering (SAXS), Nuclear Magnetic Resonance (NMR) and X-ray Crystallography.

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Scientific Organisers Jon Essex (Chemistry) and Ivo Tews (Centre for Biological Sciences), supported by CCPBioSim and the Institute for Life Sciences.

15:00 - 16:00 arrival and mixer

16:00 Combining Experiment and Simulation in Molecular Imaging

Jon Essex: Trends in Molecular Dynamics simulation

Ivo Tews: The dynamic future of crystallography

16:10 Corey Hecksel - eBIC @ Diamond - New horizons in electron microscopic imaging

Revolutionary developments in the field of electron microscopy allows imaging at near-atomic resolution and offers insights into cell biology using tomography. The electron Bio-Imaging Centre offers access to two powerful cryo-electron microscopes.

16:45 Albert Solernou, Leeds - Bridging the scales in modelling

Mesoscale modelling of biomolecules using Fluctuating Finite Element Analysis (FFEA). The talk will include modelling of molecular behaviour based on EM data.

17:20 Kresten Lindorff-Larsen, Copenhagen - The dynamic nature of biomolecules

Combining simulations and experimental restraints derived from NMR with a focus on dynamics and dynamical averaging. Examples about combinations of different kinds of information will be given.

17:55 - 18:20 coffee break

18:20 Tom Burnley, CCPEM - More than one - dynamics in crystal structures using ensemble refinement

The simultaneous refinement of anisotropic and anharmonic disorder in protein structures using a molecular dynamics approach reduces the discrepancy between measurement and model error in macromolecular crystal structures.

18:55 Robert Rambo, Diamond B21 - Changing shape: small angle scattering and conformational space

In solution, molecules and molecular assemblies often show a number of conformations. Conformational space can be investigated using small angle scattering, and molecular dynamics helps in the interpretation of these data.

19:30 - 20:00 reception

Title image credit: Ivo Tews (CfBS) and Mikail Zubkov (NOC), Crystals of an Iron binding ABC transporter subunit from marine bacteria, Photo David Barlow.

Inset image credit: Emma Sutton, Mark Cragg (Medicine), Jon Essex (Chemistry), Ivo Tews (CfBS), Simulation of an antibody fragment with potential use in cancer therapy.

Simulation of an antobody fragment with potential cancer therapy use

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