QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis

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• Finished

  The UK High-End Computing Consortium for Biomolecular Simulation

  Mulholland, A. J. (Principal Investigator)

  1/11/13 → 31/01/19

  Project: Research

  • Peptide 100%
  • Enzyme 93%
  • Protein Targeting 90%
  • Molecular Mechanic 90%
  • Free Energy 90%

• CCP-BioSim: Biomolecular simulation at the life sciences interface

  Mulholland, A. J. (Principal Investigator)

  1/10/11 → 1/10/15

  Project: Research

  • Molecular Mechanic 100%
  • Quantum Theory 94%
  • Catalysis 67%
  • Density Functional Theory 59%
  • Enzyme 53%

• COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE

  Mulholland, A. J. (Principal Investigator)

  1/10/08 → 1/04/14

  Project: Research

  • Molecular Mechanic 100%
  • Quantum Theory 100%
  • Catalysis 52%
  • Enzyme 47%
  • Transition State 28%