ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Ab-inito lattice dynamics and thermal diffuse scattering in amino acids and peptides
Abstract: 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.
Public release date: 17 March 2015
Principal Investigator: Dr Matthias Gutmann
Experimenter: Dr Keith Refson
Experimenter: Dr Armin Wagner
DOI: 10.5286/ISIS.E.24087885
ISIS Experiment Number: RB1120226
Part Number: 1 - SXD
Date of Experiment: 05 October 2011
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 Matthias Gutmann et al; (2011): Ab-inito lattice dynamics and thermal diffuse scattering in amino acids and peptides, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.24087885
