Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase

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  CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface

  Mulholland, A. J.

  1/07/15 → 30/04/21

  Project: Research

  • Enzyme 100%
  • Dynamics 52%
  • Molecular Mechanic 44%
  • Quantum Mechanics 39%
  • Computer Simulation 38%

• Computational tools for enzyme engineering: bridging the gap between enzymologists and expert simulation

  Mulholland, A. J.

  15/07/14 → 15/06/16

  Project: Research

  • Enzyme 100%
  • Molecular Mechanic 88%
  • Quantum Mechanics 75%
  • Density Functional Theory 65%
  • Computer Simulation 52%

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

  Mulholland, A. J.

  1/10/11 → 1/10/15

  Project: Research

  • Molecular Mechanic 100%
  • Quantum Mechanics 94%
  • Enzyme 87%
  • Enzyme Mechanism 60%
  • Active Site 57%

• COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE

  Mulholland, A. J.

  1/10/08 → 1/04/14

  Project: Research

  • Molecular Mechanic 100%
  • Quantum Mechanics 93%
  • Enzyme 85%
  • Enzyme Mechanism 49%
  • Active Site 40%