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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
Time:
16:00 - 19:30
Date:
25 May 2016
Venue:
University of Southampton, Highfield Campus, Life Sciences Building B85, Lecture Room 2207.

For more information regarding this event, please email Adam Corres at IfLSAdmin@soton.ac.uk .

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.

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Simulation of an antobody fragment with potential cancer therapy use

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