ISIS Neutron and Muon Source Data Journal

Total scattering from polymer solution as a basis for molecular modelling development.

Abstract: Using computers to design molecules is a methodology widely adopted in drug discovery to identify targets for synthesis. As molecules increase in size, more computing power is needed to work out the structure, limiting the modelling of large flexible molecules like proteins and polymers, and especially these molecules in solution. Progress has been made modelling proteins starting from known structure in the crystalline state, but for polymers (highly flexible, non-crystallising), the challenge is very much greater. The need for experimental data to develop and validate computational methods is known, but obtaining data containing sufficient detail is its own challenge. Here we will use neutron scattering methods to give detailed information on polymer solutions, from the conformation of the polymer molecule as a whole, to the interaction of segments with individual solvent molecules.

Principal Investigator: Dr Alison Paul
Experimenter: Dr Craig James
Local Contact: Dr Tom Headen
Experimenter: Mr Nimai Mehta

DOI: 10.5286/ISIS.E.RB1810412

ISIS Experiment Number: RB1810412

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Alison Paul et al; (2018): Total scattering from polymer solution as a basis for molecular modelling development., STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1810412

Data is released under the CC-BY-4.0 license.