Monte Carlo sampling with linear inverse kinematics for simulation of protein flexible regions
- Submitting institution
-
The University of East Anglia
- Unit of assessment
- 11 - Computer Science and Informatics
- Output identifier
- 182619908
- Type
- D - Journal article
- DOI
-
10.1021/acs.jctc.5b00215
- Title of journal
- Journal of Chemical Theory and Computation
- Article number
- -
- First page
- 3895
- Volume
- 11
- Issue
- 8
- ISSN
- 1549-9618
- Open access status
- Out of scope for open access requirements
- Month of publication
- -
- Year of publication
- 2015
- 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
- 9
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- This paper introduces a new simulation method for biomolecules which combines Monte Carlo sampling with linear inverse kinematics. There are two major contributions. First, it shows how to solve the fundamental problem of satisfying two simultaneous closure constraints in systems that share a degree of freedom that has application beyond protein science. Second, it answers a longstanding question of whether a protein domain motion is controlled by a small number of amino acid residues at the interdomain regions which has informed research on the prediction of hinge regions in proteins (Veevers et al, BMC Bioinformatics, Vol21, p1-18, 2020).
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -