Adaptive GPU-accelerated force calculation for interactive rigid molecular docking using haptics
- Submitting institution
-
The University of East Anglia
- Unit of assessment
- 11 - Computer Science and Informatics
- Output identifier
- 182619860
- Type
- D - Journal article
- DOI
-
10.1016/j.jmgm.2015.06.003
- Title of journal
- Journal of Molecular Graphics and Modelling
- Article number
- -
- First page
- 1
- Volume
- 61
- Issue
- -
- ISSN
- 1093-3263
- Open access status
- Out of scope for open access requirements
- Month of publication
- September
- 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
-
2
- Research group(s)
-
-
- Citation count
- 8
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- Building upon Iakovou et al, Faraday Discussions, 2014, this work accelerates the force calculations necessary for interactive rigid molecular docking using haptics. Structures comprising hundreds of thousands of atoms may be used whilst achieving haptic refresh rates on consumer level graphics hardware. No other techniques are available which achieve this. The techniques were used in our Haptimol RD software, Iakovou et. al, J Chem. Inf. Model. 2017. The software was used in Mikolajczak's PhD thesis entitled "Identification and analysis of a novel nuclear role of Fibroblast Growth Factor 10".
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -