Course Contents:
Overview: This module aims to teach computational aspects of protein structure determination, validation and analysis. It will cover the background of different structural biology techniques and provide hands-on experience in building a model from X-ray diffraction data. In addition, participants will learn how to critically assess the quality of data and models, and gain expertise in the integration and visualisation of data from different techniques, thus enabling the analysis of protein structure data for functional relationships. The importance of protein structure to drug discovery will also be illustrated with sessions dedicated to small-molecules and antibodies as drug candidates.
Syllabus: a) Structural data analysis and repositories; b) Tools for model building, refinement and homology modeling; c) Tools and resources for drug discovery (molecular docking and molecular dynamics).
MMSeLAB: |
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Biomodeling@podcast: |  |
Biomodeling@zoomcast: |  |
@sertiamoci: |
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1. Introduction to Computational Structural Biology |
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2. Protein-protein interaction: the magic role of molecular surfaces |
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3. Protein-protein interaction: molecular docking |
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4. Protein-protein interaction: stability and potenzial energy of the system. |
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| 5. Homology modeling... waiting crystallographers! |  |
6. Protein-protein interaction: the role of the time. |
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Useful freeware computational structural biology software: | |
1. Chimera (UCSF) |
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2. Pymol (DeLano Scientific LLC ): |  |
3. VMD (UIUC): | |
4. Discovery Studio Visualizer (Accelrys): | |
5. ICM-Browser (MolSoft): | |