Kinetics calculations

The dissociation rate (koff) associated with ligand unbinding events is a parameter of fundamental importance in drug design. Our group uses metadynamics-based methods to predict koff values in receptors of neurobiological relevance. The project is supported by the Helmholtz European Partnering programme between FZJ and Italian Institute of Technology (IIT) on “HPC in molecular neuromedicine".

People involved

  • Institute for Advanced Simulation (IAS)
  • Computational Biomedicine (INM-9)
Building 16.15 /
Room 2020
+49 2461/61-8932
E-Mail
  • Institute for Advanced Simulation (IAS)
  • Computational Biomedicine (INM-9)
Building 16.15 /
Room R 3010
+49 2461/61-8941
E-Mail

Collaborators

Prof. Michele Parrinello

Italian Institute of Technology, Genoa (ITALY)

    +39 010/2897439
    E-Mail

    Dr. Katya Ahmad

    Science Manager at TUM Chair of Proteomics and Bioanalytics (GERMANY)

      +49 2461/61-8942
      E-Mail

      Fundings

      Massively parallel QM/MM

      References

      1. Enhanced-sampling simulations for the estimation of ligand bindingkinetics: current status and perspective. Katya Ahmad, Andrea Rizzi, Riccardo Capelli, Davide Mandelli, Wenping Lyu, Paolo Carloni, Frontiers Molecular Biosciences, in press
      Last Modified: 29.10.2022