Quantum mechanics/molecular mechanics modeling of drug metabolism: Mexiletine N-hydroxylation by cytochrome P450 1A2

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  CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface

  Mulholland, A. J.

  1/07/15 → 30/04/21

  Project: Research

  • Lysozyme 100%
  • Enzyme 91%
  • Procedure 78%
  • Protein 68%
  • Simulation 68%

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

  Mulholland, A. J.

  15/07/14 → 15/06/16

  Project: Research

  • Molecular Mechanic 100%
  • Lysozyme 77%
  • Procedure 64%
  • Simulation 64%
  • Molecular Dynamics 56%

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

  Mulholland, A. J.

  1/10/11 → 1/10/15

  Project: Research

  • Molecular Mechanic 100%
  • Energy 75%
  • Lysozyme 72%
  • Procedure 58%
  • Quantum Mechanics 53%

• COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE

  Mulholland, A. J.

  1/10/08 → 1/04/14

  Project: Research

  • Molecular Mechanic 100%
  • Lysozyme 85%
  • Enzyme 69%
  • Quantum Mechanics 64%
  • Protein 56%