Mutation Free Energy Calculations using BioExcel Building Blocks (jupyter notebook)
Version 1

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This tutorial aims to illustrate how to compute a fast-growth mutation free energy calculation, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Staphylococcal nuclease protein (PDB code 1STN), a small, minimal protein, appropriate for a short tutorial.

Workflow engine is a jupyter notebook. Auxiliary libraries used are nb_conda_kernels, os, and plotly. Environment setup can be carried out using the environment.yml in the code repository. The tutorial uses docker for running pmx - a local setup can be used instead, see notes in the tutorial.

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Version 1 (earliest) Created 4th Sep 2020 at 16:34 by Douglas Lowe

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Created: 4th Sep 2020 at 16:34

Last updated: 8th Sep 2020 at 12:26

Last used: 28th Nov 2022 at 05:42

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