Events @ Warwick Chemistry
SSGM seminar – Dr Paul McKeown, Cambridge Crystallographic Data Centre
On Friday 16th of February, we will be hosting Dr Paul McKeown from the Cambridge Crystallographic Data Centre (CCDC) to give a talk covering the use of various software offered by the CCDC. Access to the CCDC software is already hosted by the X-ray RTP facility, so this talk should be of broad interest to those employing single-crystal diffraction techniques in their research.
Further details (including synopsis) can be found below:
Speaker: Dr Paul McKeown, CCDC
Title: From data to knowledge: how to leverage over 1 million structures for your research using the CSD
Date: Friday 16th February 11:00-12:00
Room: PS1.28.
If anyone wishes to meet with Paul, please contact Dr Jere Tidey (jere.tidey@warwick.ac.uk).
Synopsis: The Cambridge Structural Database (CSD) contains over 1.25 million crystal structures of organic and metal organic structures. Researchers can harness and leverage the wealth of information in the CSD to derive new knowledge. This seminar will introduce you to the CSD data and the associated CSD software. We will explore the value of one million crystal structures and the software suites, which have been developed to support crystal structures assessment, materials design and drug discovery. In particular, this will include an overview of Mercury, for visualising and analysing molecular structures (and creating impactful visualisations and 3D print files!), ConQuest and WebCSD, for searching the database of over a million substances, Mogul, for assessing and exploring molecular geometries, IsoStar and Full Interaction Maps, for studying molecular interactions. We will also present a whistle-stop tour of the software suites CSD-Materials, for assessing structural stability, CSD-Particle, for studying particle properties, and CSD-Discovery, for drug discovery and docking. We will include case studies, including use cases for MOFs. We will also show some examples of how the CSD can be used to teach chemistry, crystallography and beyond. We will then provide you with information about where to find hands-on exercises should you want to explore the CSD further.