Ab-inito lattice dynamics and thermal diffuse scattering in amino acids and peptides

DOI

We propose to simultaneously collect diffuse and Bragg scattering in the amino acids L-Serine, L-Alanine, and their joint dipeptide L-Alanine-L-Serine hydrate and ask for 8 days on SXD. We wish to record full 3D diffuse scattering data sets over a wide Q-range at room temperature. Amino acids are key small molecules for life on Earth being omnipresent in proteins. To understand the function of proteins it would be desirable to know both the structure and dynamics. The former is achieved routinely whilst the latter has rarely been done. Thermal diffuse scattering contains information about the lattice dynamics. We wish to use these data to evaluate and further develop methods, such as DFT and molecular dynamics simulations as implemented in CASTEP, and Monte-Carlo simulations to gain insight into the bonding and dynamics of amino acids and their peptides.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24087885
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24087885
Provenance
Creator Dr Keith Refson; Dr Matthias Gutmann; Dr Armin Wagner
Publisher ISIS Neutron and Muon Source
Publication Year 2015
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 Photon- and Neutron Geosciences
Temporal Coverage Begin 2011-10-05T08:06:08Z
Temporal Coverage End 2012-03-16T10:47:12Z