Bhatt, JS;
(2020)
Solution structure of macromolecules using small angle neutron scattering and molecular simulations.
EPJ Web of Conferences
, 236
, Article 03003. 10.1051/epjconf/202023603003.
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Abstract
An introductory account of using molecular simulations to deduce solution structure of macromolecules using small angle neutron scattering data is presented for biologists. The presence of a liquid solution provides mobility to the molecules, making it difficult to pin down their structure. Here a simple introduction to molecular dynamics and Monte Carlo techniques is followed by a recipe to use the output of the simulations along with the scattering data in order to infer the structure of macromolecules when they are placed in a liquid solution. Some practical issues to be watched for are also highlighted.
| Type: | Article |
|---|---|
| Title: | Solution structure of macromolecules using small angle neutron scattering and molecular simulations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1051/epjconf/202023603003 |
| Publisher version: | https://doi.org/10.1051/epjconf/202023603003 |
| Language: | English |
| Additional information: | This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0 (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10116822 |
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