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mds's Introduction

Molecular Dynamics Simulation, Modeling and Docking/Virtual Screening Projects/Scripts

NB: It is important to pay attention to which python version is required for each process

  • Modeller scripts require python2
  • PDB coordinate files retrieval script requires python3: Can be activated by running . config.sh

Using PyMOL command line

Launch command line only

pymol -c

Launch command line and get help with a command

pymol -c -d 'help load'

Execute commands

pymol -c -d 'load 6VYB.pdb; indicate c. A; save 6VYB_chainA.pdb'

This loads a pdb coordinate file containing mltiple chains, selects the 'A' chain, and saves it

Critical Assessment of Structure Prediction

Keeping up with CASP

Protein Structure Prediction and Analysis

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