Published July 10, 2017
| Version v1
Dataset
Open
Atomistic Fingerprint of Hyaluronan-CD44 Binding: Umbrella Sampling Data, Parallel Mode
Authors/Creators
- 1. Tampere University of Technology, Tampere, Finland
- 2. University of Helsinki, Helsinki, Finland
- 3. Institute of Organic Chemistry and Biochemistry, The Czech Academy of Sciences, Prague, Czech Republic
Description
Simulation files (Gromacs 4.6.7 format) for the "Free Energy" simulations of parallel mode in Ref. [1].
Files include:
-trajectories (.xtc) that are saved every 100ps
-initial structures (.gro),
-run input files (.tpr)
-simulation parameter files (.mdp)
-system topology file (.top)
-topology files included in the system topology file (.itp)
'pullx' ('and pullx2' files, which contain data from the last 80ns) are used to constuct the free energy profile. Command for building the free energy profile is included in 'wham.sh'
[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)
Files
Files
(21.5 GB)
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md5:d81bf822401b06a3d57b44af8bbd03c3
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388.0 MB | Download |
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388.0 MB | Download |
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388.0 MB | Download |
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