STFC-ISIS-18 QENS and MD analysis of bio-macromolecules
04 Feb 2019







Neutron scattering has helped underpin our understanding of soft matter science by enabling scientists to answer two fundamental questions - 'where atoms are' and 'what atoms do'. Quasi-elastic neutron scattering (QENS) in particular is sensitive to the re-organisation of molecules on a pico-second (ps) to nano-second (ns) time scale and over length scales which cover both inter and intra molecular distances. This broad spatial and temporal range is ideally matched to that encountered in highly complex biological systems; the relation between structure, dynamics and function at the molecular level being a central theme of molecular biology. Furthermore, the inherent presence of water is a fundamental prerequisite for biological effectiveness and a clear understanding of biomolecule-water interactions is therefore of paramount importance.

Clearly understanding such complex environments is far from trivial. Fortunately, the time and length scales accessible using Molecular Dynamic (MD) simulations overlap those probed by QENS. The QENS method is thus an excellent experimental tool with which to validate, and advance, MD dynamic simulations of complex biological macromolecules. While routine use of MDs to understand protein mobility is still in its infancy, especially for the larger multi subunit complexes, this project aims to further test and promote the usefulness of MD methods to accurately describe experimental lyophilised and hydrated protein scattering data

Using bespoke analysis software, this project will focus on the interpretation of existing MD simulations of hydrated and lyophilised proteins and subsequent comparison with results from existing experimental neutron scattering measurements to check for agreement. In particular, three key questions will be answered:

  1. how close are the simulated responses to experimental data
  2. which part(s) of a protein and/or solvent are responsible for the experimental neutron responses observed
  3. how well do existing theoretical models describe simulated and experimental findings

For the successful applicant, this project presents a unique opportunity to experience day to day life working in one of Europe's premier central research facilities. It will allow him/her to develop new analysis skills, network with other project students, facility staff and visiting scientists, gain a deeper understanding of neutron science and molecular dynamic analysis and contribute to a longstanding collaborative, research program designed to help answer fundamental questions about the nano-scale nature of bio-molecules. If the project findings are clear, the applicant will also be included as a co-author on a research publication. ​

Supervisor: Mark Telling,