Research Data Leeds Repository
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Data to support ‘Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics’
Citation
Mapplebeck, Sarah and Shalashilin, Dmitrii (2021) Data to support ‘Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics’. University of Leeds. [Dataset] https://doi.org/10.5518/1040
Dataset description
This data set contains the all the figure and supporting data relating to the paper ‘Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics’ (doi: 10.1063/5.0059321). Each data set, titled by the PMF used to generate it, is split into subdirectories for the velocities the code was run at (in Angstrom/ns) each of which contain the population, free energy and force outputs for the simulation. The simulations can be created again using the files in the code folder and each arrays2.cm contained in each PFM folder in which it is contained. Compile with ifort compiler for fortran 77.
| Keywords: | AFM BXD proteins, Afm pulling of proteins | ||||||
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| Divisions: | Faculty of Engineering and Physical Sciences > School of Chemistry | ||||||
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| License: | Creative Commons Attribution 4.0 International (CC BY 4.0) | ||||||
| Date deposited: | 07 Oct 2021 08:09 | ||||||
| URI: | https://archive.researchdata.leeds.ac.uk/id/eprint/894 | ||||||
Files
Documentation
read-me.rtf [1kB]  |
read-me.rtf [1kB] 
read-me.rtf [1kB] Data
Figures labelled as in paper [522kB] |
Data from PMF rflat-25-60-k2-f-1 [176kB] |
Data from PMF rflat-25-60-k3-f-1 [184kB] |
Data from PMF rflat-25-60-k4-f-1 [182kB] |
Data from PMF rflat-5-60-k10-f-0025 [183kB] |
Program
Code for running simulations [10kB] |