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

DOI

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.

Identifier
DOI https://doi.org/10.5286/ISIS.E.92919172
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/92919172
Provenance
Creator Dr Craig James; Dr Alison Paul; Dr Tom Headen; Mr Nimai Mehta
Publisher ISIS Neutron and Muon Source
Publication Year 2021
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences
Temporal Coverage Begin 2018-04-29T08:00:00Z
Temporal Coverage End 2018-05-02T08:02:35Z