Structure-based mutation analysis TSD Journal

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Contents

1 Structure preparation
2 Molecular mechanics
- 2.1 SCWRL
- 2.2 FoldX

Structure preparation

prepareFiles.pml applies all necessary changes to the entry 2gjx from the PDB.

Molecular mechanics

SCWRL

allmuts_*.sh creates the necessary files for SCWRL and also runs it on them.

FoldX

callFoldx.sh contains the code to run FoldX and also links to the configuration files.

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