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Institute for Advanced Simulation (IAS)

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VSR Seminar

begin
18 Oct 2019 13:30
end
18 Oct 2019 14:30
venue
Jülich Supercomputing Centre, Hörsaal, building 16.3, room 222
1st talk:
Exploration of multiple ligand binding pathways
Speaker:
Dr. Riccardo Capelli, IAS-5 / INM-9
Contents:
Determining the complete set of ligands' binding/unbinding pathways is important for drug discovery and to rationally interpret mutation data. We have developed a metadynamics-based technique that addressed this issue and allows estimating affinities in the presence of multiple escape pathways. Our approach is shown on a Lysozyme T4 variant in complex with the benzene molecule. The calculated binding free energy is in agreement with experimental data. Remarkably, not only we were able to find all the previously identified ligand binding pathways, but also we uncovered 3 new ones. This results were obtained at a small computational cost, making this approach valuable for practical applications, such as screening of small compounds libraries.
Time:
Friday, 18 October 2019, 13:30-14:00
Venue:
Jülich Supercomputing Centre, Hörsaal, building 16.3, room 222
  
2nd talk:
Probing Beyond the Standard Model Physics with lattice QCD
Speaker:
Prof. Tom Luu, IAS-4 / IKP-3
Contents:
Any future Beyond the Standard Model (BSM) signature will inevitably be masked by hadronic contributions which must be subsequently disentangled. To date this can only be done via lattice QCD calculations. I discuss the current status of calculating such hadronic contributions using lattice QCD here at the FZJ and provide an outlook to future results.
Time:
Friday, 18 October 2019, 14:00 - 14:30
Venue:
Jülich Supercomputing Centre, Hörsaal, building 16.3, room 222

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