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Blog CSD-Core

  1. We're research scientists and experts in crystallography and materials science at CCDC and the University of Notre Dame: Ask us anything!

    Ashley Moreno – Thu, 07 Apr 2022 17:22:00 GMT

    The U.S. National Committee for Crystallography (USNC/Cr) of the National Academies of Sciences, Engineering, and Medicine is providing an online workshop series for students and researchers on the use, development, and maintenance of crystallographic and structural databases. CCDC is excited to present a two-day session at the event about the Cambridge Structural Database! To celebrate, we’re hosting a live AMA (ask me anything) via Twitter with the CCDC session host, Dr Jeff Lengyel, and departmental crystallographer at the University of Notre Dame, Dr Allen Oliver.

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  2. Q&A with Dr Sharmarke Mohamed: crystal engineering of higher-order molecular ionic co-crystals

    Ashley Moreno – Wed, 02 Feb 2022 16:28:00 GMT

    In this Q&A-style blog with Dr Sharmarke Mohamed (Assistant Professor of Chemistry, Khalifa University), learn about a set of guiding principles to aid the crystallization of molecular ionic co-crystals and what such a toolkit might mean for drug discovery.

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  3. GOLD in action: leveraging structure-based drug design methods to develop novel herbicides

    Ashley Moreno – Wed, 15 Dec 2021 23:03:00 GMT

    Here we highlight a paper by authors at the Key Laboratory of Pesticide and Chemical Biology at the Central China Normal University who used GOLD to rationalize structural modifications of novel HPPD inhibitors for herbicides. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

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  4. How to use the new Subsets in the 2021.3 CSD Release to improve your structural science research

    Ashley Moreno – Mon, 06 Dec 2021 12:00:00 GMT

    In the 2021.3 release, we launched four new subsets: Electron Diffraction, Polymorphs, Hydrates, and High Pressure. We're also updating the navigation and API access to all CSD Subsets. In this blog, we look at real-world use cases for the new CSD Subsets and tips for making the most of the new functionalities.

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  5. How to edit crystal structures in free Mercury and full licence Mercury

    Sophie Bryant – Mon, 06 Dec 2021 12:00:00 GMT

    You can now edit crystal structures in the free CSD-Community version of Mercury, and new editing tools are available in the full licence version. Here we explain how to edit crystal structures in Mercury, from the 2021.3 CSD release

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  6. It's the World Health Organization's World Antimicrobial Awareness Week

    Ashley Moreno – Wed, 17 Nov 2021 17:15:00 GMT

    Every year, the World Health Organization (WHO) celebrates World Antimicrobial Awareness Week (WAAW), which aims to increase awareness of global antimicrobial resistance to help stop the emergence and spread of drug-resistant infections. The WAAW 2021 theme is “Spread Awareness, Stop Resistance.” In this blog, we look at antimicrobial structures in the Cambridge Structural Database (CSD), as well as how computational and experimental chemists leverage the data to develop new therapeutics.

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  7. CSD In Action: optimizing metal-organic frameworks (MOFs) for the recovery of volatile organic compound (VOC) emissions

    Ashley Moreno – Wed, 10 Nov 2021 14:34:00 GMT

    Here we highlight a paper by authors at Tianjin University who used the CSD MOF Subset to optimize materials for the recovery of volatile organic compound (VOC) emissions. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

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  8. Why should industry care about the FAIR Data Principles?

    Ashley Moreno – Wed, 20 Oct 2021 20:46:00 GMT

    Formally published in Nature Scientific Data in 2016, the FAIR Data Principles provide a framework for scientific data management and stewardship. “FAIR” is an acronym for the Findability, Accessibility, Interoperability, and Reusability of data—for both humans and machines. In this Q&A-style blog, Carmen Nitsche (CCDC US general manager who is also active in several InChI and IUPAC data standards initiatives) answers common questions about how the FAIR Data Principles can help solve real-world challenges.

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  9. Metal-organic frameworks (MOFs) Talk and Networking Event recording, presentation, and more!

    Jeff Lengyel – Tue, 19 Oct 2021 21:02:00 GMT

    On 14 October, we hosted Dr Peyman Z. Moghadam from The University of Sheffield at our MOFs networking event. He presented his talk, High-throughput Computational Screening for MOF Materials Discovery. He spoke on how the analysis of MOFs data can support and guide the development of novel MOFs to suit specific applications like energy storage, catalysis, and CO2 sequestering. Here, you'll find materials from the event, including a recording of his presentation.

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  10. Our approach to the FAIR Data Principles

    Sophie Bryant – Tue, 28 Sep 2021 16:57:00 GMT

    The FAIR Data Principles stand for findability, accessibility, interoperability, and reusability of data for both humans and machines. Here we highlight a few ways CCDC supports the FAIR Data Principles.

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