Morphing and Docking Visualisation of Biomolecular Structures using Multi-Dimensional Scaling
- Submitting institution
-
The University of East Anglia
- Unit of assessment
- 11 - Computer Science and Informatics
- Output identifier
- 182621670
- Type
- D - Journal article
- DOI
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10.1016/j.jmgm.2018.04.013
- Title of journal
- Journal of Molecular Graphics and Modelling
- Article number
- -
- First page
- 108
- Volume
- 82
- Issue
- -
- ISSN
- 1093-3263
- Open access status
- Compliant
- Month of publication
- June
- Year of publication
- 2018
- URL
-
-
- Supplementary information
-
-
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- Yes
- Number of additional authors
-
1
- Research group(s)
-
-
- Citation count
- 2
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- A number of well-known groups in the area of computational chemistry have proposed methods to create plausible intervening conformations between two known biomolecular structures. These intervening conformations can be used to help appreciate the differences between the known structures and for determining potentials of mean force using Molecular Dynamics simulation methods. Here, latest Multi-Dimensional Scaling techniques are tailored specifically to biomolecules to produce a method that, as shown in the paper, outperforms all others. An implementation study application to ELIXIR proposes to enhance the PDBe-KB with characterisations of the conformational landscape of native proteins using this tool.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -