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Schrodinger Workshop at UiT Feb. 24-25th: Computational Chemistry and Molecular Modeling

by Roy Einar Dragseth last modified Feb 23, 2010 10:32 PM

All current users and others with an interest in using the Schrödinger Suite in their research are welcome to attend the 2-day workshop in Computational Chemistry and Molecular Modeling (including hands-on training sessions). A detailed agenda and further venue information for the event will be posted in a few days.

Two Schrödinger Senior Application Scientists will cover topics ranging from quantum chemistry and molecular modeling, to ligand-and structure-based drug discovery. The hands-on sessions are to support usage of the software suite that is installed on the Stallo supercomputer.

Registration

Attendance is free of charge, but we would like to get an overview over number of attendees to prepare the facilities for this tutorial. Please register by sending an e-mail to Annette Höglund annette.hoeglund@schrodinger.com and also state if you will bring your own laptop for the hands-on sessions, or if you will need access to a terminal. If you have any special topics you would like to see covered in the lessons please express your wish in your registration. Seats will be reserved in a first-register-first-serve fashion, so do not hesitate too long!

We look forward to seeing you there!

Agenda

Day 1 - Structure-Based Discovery

  • Preparing and Repairing Protein Targets and Ligands for Docking (structure refinement)

  • Protein-Ligand Docking

    • HTVS, Standard- and Extra-Precision Docking, Induced-Fit Docking
    • Fragment Docking
    • Quantum-Polarized Ligand Docking (QPLD)

Day 2 - Structure- and Ligand-Based Discovery

  • Pharmacophore Model Building (QSAR and Database Screening)

  • GPCR Modeling

  • Interest Groups (2 groups)

    • Group A: Cheminformatics Tool Kit
    • Group B: Reactivity using QM and QM/MM for Transition Metal Complexes
  • Overview of Hot Topics

    • PyMOL
    • Medicinal Chemistry Tools
    • Workflow Management with KNIME Extensions

Live Streaming

The workshop will streamed from these addresses

Day 1

Presentation Details:
Title: Kurs Farmasi, 24.02.10, del 1 Date: 24. februar 2010 Time: 9:00 WEST http://webtv.uit.no/mediasite/Viewer/?peid=9e0e9913cadf493e8142006794ede962
Presentation Details:
Title: Kurs Farmasi, 24.02.10, del 2 Date: 24. februar 2010 Time: 12:00 WEST http://webtv.uit.no/mediasite/Viewer/?peid=6906fef7c4cd42b1932eb601dbcf49b2

Day 2

Presentation Details:
Title: Kurs Farmasi, 25.02.10, del 1 Date: 25. februar 2010 Time: 9:00 WEST http://webtv.uit.no/mediasite/Viewer/?peid=bb74a96258cc4e39bf091b3b590538ac
Presentation Details:
Title: Kurs Farmasi, 25.02.10, del 2 Date: 25. februar 2010 Time: 12:00 WEST http://webtv.uit.no/mediasite/Viewer/?peid=5bcdf2ec20bb43d1bea336a83b4daec1

The streams will also be available online within a few days after the workshop is over.

With kind regards,

Roy Dragseth, Team Leader, High Performance Computing, UiT, Norway

Annette Höglund, International Account and Marketing Manager, Schrödinger

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