Analysing intermolecular interactions 101 - Full Interaction Maps

Introduction

In solid form design, for example for materials or drugs, it is important to be able to design and assess the stability of solid forms in silico during early stages of the development process. The wealth of data in the Cambridge Structural Database (CSD) is a powerful resource for scientists to access and interrogate at early stages for a data-driven approach to solid form design.

In this CSDU module, you will explore tools from the CSD Software to assess structural stability, in particular you will see in detail how to analyse intermolecular interactions for small molecules using Full Interaction Maps (FIMs). Full Interaction Maps use interaction data in the CSD to generate a 3D map of a molecule’s interaction preferences, which allows you to assess the intermolecular packing of a crystal structure.

Learning Outcomes

  • Learn how informatics and data-driven approaches can be used to understand the solid state.
  • Assess solid form stability and guide your solid form design using tools in the CSD-Materials suite.
  • Learn how FIMs are generated using the data in the CSD.
  • Learn how to use FIMs to analyse intermolecular interactions in a structure.

Requirements

or

  • Feeling comfortable with basics of Mercury visualization:
    • Navigating the Mercury interface.
    • Editing styles, and colours.
    • Displaying packing diagrams.

 

This module takes less than 2 hours to complete.



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Next Steps

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Ready for more?

If you are going to use FIMs in your work, do not forget to cite it when you publish.

Publications you might find of interest include:

  • Macrae et al. “Mercury 4.0: from visualization to analysis, design and prediction”, J. Appl. Cryst., 53226-235, 2020 and other publications suggested in this webpage.
  • Wood et al. “Evaluation of molecular crystal structures using Full Interaction Maps”, CrystEngComm, 2013, 15, 65-72.

 

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