Based on the FlexServ server: https://mmb.irbbarcelona.org/FlexServ/
This tutorial aims to illustrate the process of generating protein conformational ensembles from 3D structures and analysing its molecular flexibility, step by step, using the BioExcel Building Blocks library (biobb).
The notebook reproduces the workflow integrated in the FlexServ web-based tool for the analysis of protein flexibility. The workflow incorporates powerful protocols for the coarse-grained determination of protein dynamics using different versions of Normal Mode Analysis (NMA), Brownian dynamics (BD) and Discrete Molecular Dynamics (DMD). It also includes a set of flexibility analyses using a large variety of metrics, including basic geometrical analysis, B-factors, essential dynamics, stiffness analysis, collectivity measures, Lindemann’s indexes, dynamic domain determination, hinge point detections, etc. Data is represented using NGL 3D-structure visualizer and Plotly 2D plots.
The particular structure used is the Ribosomal Protein S15 from Bacillus stearothermophilus (PDB code 1A32).
The codes wrapped are the FlexServ and PCAsuite tools:
FlexServ: an integrated tool for the analysis of protein flexibility.
Bioinformatics, Volume 25, Issue 13, 1 July 2009, Pages 1709–1710.
Available at: https://doi.org/10.1093/bioinformatics/btp304
PCA suite: https://mmb.irbbarcelona.org/software/pcasuite/
Essential Dynamics: A Tool for Efficient Trajectory Compression and Management.
J. Chem. Theory Comput. 2006, 2, 2, 251–258
Available at: https://doi.org/10.1021/ct050285b
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data.
SoftwareX, Volume 5, 2016, Pages 44-50
Available at: https://doi.org/10.1016/j.softx.2016.04.002
- biobb_flexserv: biomolecular flexibility studies on protein 3D structures.
- biobb_io: Tools to fetch biomolecular data from public databases.
- biobb_structure_utils: Tools to modify or extract information from a PDB structure.
- biobb_analysis: Tools to analyse Molecular Dynamics trajectories.
- jupyter: Free software, open standards, and web services for interactive computing across all programming languages.
- plotly: Python interactive graphing library integrated in Jupyter notebooks.
- nglview: Jupyter/IPython widget to interactively view molecular structures and trajectories in notebooks.
- simpletraj: Lightweight coordinate-only trajectory reader based on code from GROMACS, MDAnalysis and VMD.
Take into account that, for this specific workflow, there are two environment files, one for linux OS and the other for mac OS:
git clone https://github.com/bioexcel/biobb_wf_flexserv.git
cd biobb_wf_flexserv
conda env create -f conda_env/environment.linux.yml
conda activate biobb_wf_flexserv
jupyter-notebook biobb_wf_flexserv/notebooks/biobb_wf_flexserv.ipynbgit clone https://github.com/bioexcel/biobb_wf_flexserv.git
cd biobb_wf_flexserv
conda env create -f conda_env/environment.macos.yml
conda activate biobb_wf_flexserv
jupyter-notebook biobb_wf_flexserv/notebooks/biobb_wf_flexserv.ipynbClick here to view tutorial in Read the Docs
Click here to execute tutorial in Binder
2023.3 Release
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).
- (c) 2015-2023 Barcelona Supercomputing Center
- (c) 2015-2023 Institute for Research in Biomedicine
Licensed under the Apache License 2.0, see the file LICENSE for details.
