April 28, 2016
||Four Points Hotel Munich Central|
Schwanthaler Strasse 111, 80339, Munich, Germany
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Application of MOE in Crystallography
The course will cover methods for evaluating, analyzing and refining protein models derived from X-ray crystallographic data. Topics related to protein structure preparation and side-chain conformational analysis and placement will be discussed. Visualization and interpretation of electron density maps for assessing protein models will be described. Electron-density guided docking for generating ligand poses will discussed. The 3D-RISM method for predicting and refining the placement of solvent molecules in protein models will also be presented.
Organizing Structural Project Data and Protein Family Modeling
The course describes the MOE Project automated protocol for organizing, managing and sharing data sets across a drug discovery organization. Topics include an overview of the Project Search application used for generating, searching and combining queries, an XML editor for generating specialized protein family databases, and analysis of receptor-ligand contacts through Protein-Ligand Interaction Fingerprints (PLIF) analysis.
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