All-atom molecular dynamics simulations of entire virus capsid reveal the role of ion distribution in capsid’s stability
- Submitting institution
-
Aston University
- Unit of assessment
- 12 - Engineering
- Output identifier
- 21504761
- Type
- D - Journal article
- DOI
-
10.1021/acs.jpclett.6b02759
- Title of journal
- Journal of Physical Chemistry Letters
- Article number
- -
- First page
- 779
- Volume
- 8
- Issue
- 4
- ISSN
- 1948-7185
- Open access status
- Compliant
- Month of publication
- February
- Year of publication
- 2017
- URL
-
-
- Supplementary information
-
-
- Request cross-referral to
- 9 - Physics
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- Yes
- Number of additional authors
-
6
- Research group(s)
-
B - Aston Institute of Urban Technology and the Environment (ASTUTE)
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- These molecular dynamic simulations are very important as they complement experimental results and reveal biomolecular mechanisms that are impossible to study experimentally. The paper lead to successful Horizon2020 RISE application (823922—AMR-TB—H2020-MSCA-RISE-2018), where the same modelling methodologies are being used for tuberculosis drug design. The paper lead to an invited talk at Royal Society Theo Murphy Meeting 2018 "Multi-resolution simulations of intracellular processes.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -
