Small molecule control of intrinsically disordered protein function

Research output

Research output per year 2012 2012 2014 2014

• 8 Article

Research output per year

Research output per year

Search results

• 2014

  Rapid Decomposition and Visualisation of Protein-Ligand Binding Free Energies by Residue and by Water

  CJ, W., M, M., Michel, J., Ben, L., S, M.-S. & AJ, M., 1 Nov 2014, In: Faraday Discussions. 169, p. 477-499

  Research output: Contribution to journal › Article › peer-review

  • Ligand Binding 100%
  • Binding Affinity 100%
  • Protein Ligand 100%
  • Active Site 50%

• Evaluation of Host/Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory

  Michel, J., Henchman, R. H., Gerogiokas, G., Southey, M. W. Y., Mazanetz, M. P. & Law, R., 9 Sept 2014, In: Journal of Chemical Theory and Computation. 10, 9, p. 4055–4068

  Research output: Contribution to journal › Article › peer-review

  File

  • Liquid Water 100%
  • Free Energy of Binding 100%
  • Hydrophobic Effect 100%
  • Good Agreement 100%
  • Hydrophobic 100%

• Strategies to Calculate Water Binding Free Energies in Protein-Ligand Complexes

  Bodnarchuk, M., Viner, R., Michel, J. & Essex, J. W., 23 Jun 2014, In: Journal of Chemical Information and Modeling. 54, 6, p. 1623–1633

  Research output: Contribution to journal › Article › peer-review

  • Binding Protein 100%
  • Ligand Binding 100%
  • Binding Site 100%
  • Hope 100%
  • Protein Ligand 100%

• Current and emerging opportunities for molecular simulations in structure-based drug design

  Michel, J., 15 Jan 2014, In: Physical Chemistry Chemical Physics. 16, 10, p. 4465-4477 13 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Biomolecular Complex 100%
  • Molecular Recognition 50%
  • Computer-Aided Drug Design 50%
  • Energy Transfer 50%

• Prediction of Small Molecule Hydration Thermodynamics with Grid Cell Theory

  Gerogiokas, G., Calabro, G., Henchman, R. H., Southey, M. W. Y., Law, R. J. & Michel, J., Jan 2014, In: Journal of Chemical Theory and Computation. 10, 1, p. 35-48 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Energetics 100%
  • Discretization 100%
  • Density 100%
  • Molecular Simulation 100%
  • Enthalpy 100%
• 2012

  Luminescent, Enantiopure, Phenylatopyridine Iridium-Based Coordination Capsules

  Chepelin, O., Ujma, J., Wu, X., Slawin, A. M. Z., Pitak, M. B., Coles, S. J., Michel, J., Jones, A. C., Barran, P. E. & Lusby, P. J., 28 Nov 2012, In: Journal of the American Chemical Society. 134, 47, p. 19334-19337 4 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Luminiscence Type 100%
  • Iridium 100%
  • Enantiopurity 100%
  • X-Ray Diffraction 50%
  • Statistical Ensemble 50%

• Mechanisms of small-molecule binding to intrinsically disordered proteins

  Cuchillo, R. & Michel, J., Oct 2012, In: Biochemical Society Transactions. 40, 5, p. 1004-1008 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Small Molecule 100%
  • Intrinsically Disordered Protein 100%
  • Transcription 14%
  • Molecular Recognition 14%
  • Amyloid Protein 14%

• The Impact of Small Molecule Binding on the Energy Landscape of the Intrinsically Disordered Protein C-Myc

  Michel, J. & Cuchillo, R., 16 Jul 2012, In: PLoS ONE. 7, 7, p. - 13 p., e41070.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Metadynamic 100%