Workflow Type: Python
Stable

Protein MD Analysis tutorial using BioExcel Building Blocks (biobb)


This workflow computes a set of Quality Control (QC) analyses on top of an uploaded MD trajectory. QC analyses include positional divergence (RMSd), change of shape (Radius of Gyration), identification of flexible regions (atomic/residue fluctuations), and identification of different molecular conformations (trajectory clustering).


Copyright & Licensing

This software has been developed in the MMB group at the BSC & IRB for the European BioExcel, funded by the European Commission (EU H2020 823830, EU H2020 675728).

Licensed under the Apache License 2.0, see the file LICENSE for details.

Version History

Version 3 (latest) Created 14th Apr 2023 at 09:58 by Genís Bayarri

Update to BioBB 4.0.*


Frozen Version-3 fa4b70a

Version 2 Created 23rd Nov 2022 at 08:37 by Genís Bayarri

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Frozen Version-2 257c538

Version 1 (earliest) Created 17th Mar 2022 at 13:13 by Genís Bayarri

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Frozen Version-1 6e44a8c
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Citation
Hospital, A., & Bayarri, G. (2023). Python Protein MD Analysis tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.287.3
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Views: 2021   Downloads: 424

Created: 17th Mar 2022 at 13:13

Last updated: 14th Apr 2023 at 09:58

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Total size: 2.45 MB
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