Ensemble Docking
📅 5th October - 5pm (BST)
👩🏫 How to perform ensemble docking with GOLD
In this free 90-minutes hands-on virtual workshop, you will learn how to perform ensemble docking using the CCDC's docking software GOLD.
We will cover:
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Brief overview of ensemble docking.
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Basics of the Hermes interface, the CCDC’s 3D visualizer for proteins.
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Step-by-step set-up of an ensemble docking simulation in GOLD, including:
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Superimposing the protein structures;
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Binding site definition;
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Ligand selection and ligand flexibility;
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Functional waters.
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Visualization and analysis of ensemble docking results.
Materials:
Searching structure
🗓️4th May - 3pm (BST)
👩🏫Fantastic structures and how to find them - searching crystals structure data in the CSD with ConQuest and WebCSD
In this CCDC Virtual Workshop, you will learn how to use the CCDC's searching desktop software, ConQuest, and the website browser-based tool, WebCSD, to find structures relevant to your work.
We will cover:
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The basics of ConQuest searching.
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Detailed use of some queries options.
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Introduction to WebCSD.
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The differences between searching with ConQuest and with WebCSD.
Materials: