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null Schrödinger Workshop for Computational Modeling of Protein-Ligand Interactions and Biologics
Schrödinger Workshop for Computational Modeling of Protein-Ligand Interactions and Biologics
Date: 05.04.2015 9:00 - 05.04.2015 16:00
Location details: -
Language: english-language
lecturers: Jas Bhachoo
Schrödinger Inc. Annette Höglund
Schrödinger Inc.
Price: -
Additional Information

The workshop will give an overview and more detailed description on selected life science modeling possibilities and introduce the new materials science module. The workshop will consist of both lectures and hands-on.

It is also possible to follow the workshop remotely via Adobe Connect Pro (ACP), but if you plan to participate remotely, please register in advance.

NOTE. The workshop is full, but it is still possible to register to follow the lectures remotely via ACP. Also remote participation requires registration. To do that, please send email to atte.sillanpaa (at) csc.fi. You will receive information on how to prepare your browser and access the broadcast before the workshop.
Program

09.00 – 11.45 Accurate modeling of Protein Ligand Affinities

A Rank Ordering Study for the lead optimization of COX-2 Inhibitors using MM-GBSA, ligand-based-3D-QSAR, and linear-interaction approximations

11:45 - 13:00 Lunch and free discussion

13.00 – 15.00 Biologics modeling

Building an initial homology model (antibody example), analysis and refinement of the model, protein-protein docking (antigen - antibody example), aggregation prediction for binding, residue scanning , cysteine mutation. Also the new Materials Module will be briefly presented. Note, that the Maestro consortium currently has access also for this module (during 2014)!

Recording of the workshop. Connecting takes a while, please be patient.

Course materials