Multiscale simulations of clavulanate inhibition identify the reactive complex in class A β-lactamases and predict efficiency of inhibition

Search results

• Finished

  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%
  • Biocatalyst 30%
  • Temperature Dependence 25%

• 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%