Molecular Dynamics Simulations BCKDHA

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Preparation

For the molecular dynamics simulation two mutations should be chosen. We decided to take one mutation, which leads to a drastic change in the amino acid properties and may therefore be crucial. The other mutation changes methionine to lysine, which have similar physiochemical properties and structures. The mutations we chose are the following:

  • M82L: in PDB position 37
  • C264W: in PDB position 219