Rapid estimation of catalytic efficiency by cumulative atomic multipole moments: application to ketosteroid isomerase mutants

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  Link account to CHEM RB1768 (EP/M027546/1) - Bristolbridge-Nanospears

  Su, B. (Principal Investigator)

  11/01/16 → 10/04/16

  Project: Research

  • Enzyme 100%
  • Penicillinase 84%
  • Quantum Mechanics 72%
  • Molecular Mechanic 72%
  • Colistin 48%

• Multi-scale enzyme modelling for SynBio: optimizing biocatalysts for selective synthesis of bioactive compounds

  Van der Kamp, M. W. (Principal Investigator)

  1/12/15 → 31/05/21

  Project: Research

  • Enzyme 100%
  • Molecular Mechanic 47%
  • Quantum Mechanics 41%
  • Synthase 38%
  • Biocatalyst 30%

• CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface

  Mulholland, A. J. (Principal Investigator)

  1/07/15 → 30/04/21

  Project: Research

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

• Predicting drug-target binding kinetics through multiscale simulations

  Mulholland, A. J. (Principal Investigator)

  1/05/15 → 30/04/19

  Project: Research

  • Dynamics 100%
  • Computer Simulation 74%
  • Enzyme 64%
  • Crystal Structure 49%
  • Catalytic Mechanism 44%

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

  Mulholland, A. J. (Principal Investigator)

  15/07/14 → 15/06/16

  Project: Research

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

• The UK High-End Computing Consortium for Biomolecular Simulation

  Mulholland, A. J. (Principal Investigator)

  1/11/13 → 31/01/19

  Project: Research

  • Enzyme 100%
  • Escherichia coli 70%
  • Quantum Mechanics 54%
  • Molecular Mechanic 54%
  • Active Site 54%

• Inquire: Software for real-time analysis of binding

  Mulholland, A. J. (Principal Investigator)

  5/09/13 → 5/09/14

  Project: Research

  • Ligand Binding 100%
  • Protein Ligand 97%
  • Enzyme 88%
  • Free Energy of Binding 72%
  • Free Energy 53%

• 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%
  • Enzyme 79%
  • Quantum Mechanics 75%
  • Enzyme Mechanism 48%
  • Active Site 48%

• 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 Mechanics 66%
  • Enzyme 64%
  • Enzyme Mechanism 37%
  • Active Site 34%

• COMBINED QUANTUM MECX

  Mulholland, A. J. (Principal Investigator)

  4/09/06 → 4/06/07

  Project: Research

  • Enzyme 100%
  • Crystal Structure 88%
  • Catalytic Mechanism 80%
  • Isomerase 80%
  • Diels Alder Reaction 66%

• INSIGHTS INTO ENZYME CATALYSED HYDROGEN TUNNELLING AT THE ATOMIC LEVEL USING COMPUTATIONAL CHEMISTRY

  Mulholland, A. J. (Principal Investigator)

  1/10/02 → 1/02/06

  Project: Research

  • Enzyme 100%
  • Crystal Structure 88%
  • Catalytic Mechanism 80%
  • Isomerase 80%
  • Diels Alder Reaction 66%