Published January 17, 2022
| Version v1
Dataset
Open
Output files from tauRAMD simulations for the dissociation of ligands from T4 lysozyme mutants
Authors/Creators
- 1. Heidelberg Institute for Theoretical Studies
Description
The zip files contain the output files generated by tauRAMD to simulate the dissociation of ligands from T4 lysozyme (T4L) mutants.
Directories:
bnz-l99a-ph5: benzene bound to T4L L99A; simulations at 20 °C
bnz-l99a-ph5-t10: benzene bound to T4L L99A; simulations at 10 °C
bnz-l99a-ph5-t30: benzene bound to T4L L99A; simulations at 30 °C
bnz-m102a-ph5: benzene bound to T4L M102A
bnz-f104a-ph5: benzene bound to T4L F104A
ind-l99a-ph5: indole bound to T4L L99A
Further details about the method can be found in the publication "Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations" (doi: https://doi.org/10.1016/j.crstbi.2021.04.001).
Files
bnz-f104a-ph5.zip
Files
(8.8 GB)
| Name | Size | |
|---|---|---|
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md5:9bd8d16bd142b1f4d92bb5b5538fa554
|
542.4 MB | Preview Download |
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md5:207f375db8f642bf3cbf174d556812b1
|
2.3 GB | Preview Download |
|
md5:8d46f634e46efdb2d0ea5542e1b2b03b
|
1.8 GB | Preview Download |
|
md5:c486cb1ebd688fa90726794657b73cf5
|
1.1 GB | Preview Download |
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md5:7e95bf0356a2b8b6894d0b916efd039f
|
520.1 MB | Preview Download |
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md5:275f9a7bad20c82fb116484d9862e486
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2.6 GB | Preview Download |
Additional details
Related works
- Is derived from
- Journal article: 10.1016/j.crstbi.2021.04.001 (DOI)