Python Protein MD Analysis tutorial

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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.

SEEK ID: https://workflowhub.eu/workflows/287?version=3

DOI: 10.48546/workflowhub.workflow.287.3

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

No revision comments

Frozen Version-2 257c538

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

Initial commit


Frozen Version-1 6e44a8c
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BioExcel Workflows
Citation
Hospital, A., & Bayarri, G. (2023). Python Protein MD Analysis tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.287.3
License
Apache License 2.0
Activity

Views: 2087   Downloads: 450

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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