Blog July 2021

  1. CSD Metal-Organic Framework Collection in Action: Improving hydrogen physisorption energy of MOFs for energy storage

    Jeff Lengyel – Thu, 29 Jul 2021 18:06:00 GMT

    Here we highlight a paper by researchers at the Material Engineering Division of Toyota Motor Europe and the University of Crete who used CCDC’s metal-organic framework (MOF) collection to investigate how ligand functionalization affects the hydrogen storage profile of MOFs. 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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  2. Will electron diffraction revolutionize drug development?

    Ashley Moreno – Wed, 28 Jul 2021 14:42:00 GMT

    Q&A with Dr Jessica Bruhn, Scientific Group Leader - MicroED at NanoImaging Services about a new advancement in drug development

    Microcrystal electron diffraction (MicroED or 3D ED) uses a beam of electrons rather than X-rays to obtain structures. In a recent paper, a team of researchers led by NanoImaging Services presented a new advancement in drug development using electron diffraction for when X-ray diffraction (XRD) may not be an option. In this blog, we talk with author Dr Jessica Bruhn, Scientific Group Leader - MicroED at NanoImaging Services about the team’s findings.

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  3. Protein Crystallography; That’s all folks?

    Jason Cole – Fri, 23 Jul 2021 12:43:00 GMT

    So, is it true? In the words of Porky Pig, is it ‘That’s all folks’ for protein crystallography? Is it, in this, the 50th year of the Protein Data Bank (PDB), time to turn off the wwPDB lights? Have the computational modellers got our backs now? 

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  4. GOLD docking in API - ligand flexibility, water handling and more

    Ilenia Giangreco – Thu, 15 Jul 2021 10:22:00 GMT

    More advanced settings are now available when docking with GOLD programmatically through the API. Here’s what has changed in the 2021.1 release.

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  5. How to generate a 3D molecular structure from a SMILES string

    Abhik Mukhopadhyay – Thu, 15 Jul 2021 10:21:00 GMT

    It is now possible to generate a 3D structure from a SMILES string in the CSD Python API. Here we’ll explain how it works.

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  6. Virtual screening with the GOLD Cluster Computing package

    Francis Atkinson – Thu, 15 Jul 2021 10:20:00 GMT

    Our 2021.1 release allows high throughput docking with GOLD to be run with HPC clusters, giving you flexibility to perform virtual screens with cloud or cluster compute power.

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  7. Mogul in Action: Protein-ligand complex analysis to identify unusual torsional geometry in drug candidates

    Vera Prytkova – Wed, 14 Jul 2021 21:06:00 GMT

    Here we highlight a paper by John W. Liebeschuetz from Astex Pharmaceuticals that used Mogul to analyze the geometry of drug-like ligand models for high-resolution crystallographic protein-ligand complexes. 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. How to get help with the CSD and CCDC software

    Dave Bardwell – Tue, 13 Jul 2021 12:17:00 GMT

     

    What do you do when you don’t know how to install the latest updates of the CSD? Or your software is not ‘responding’? Here we’ll cover the different ways to get help and advice. 

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  9. CSP Blind Test Structure Reveal - Target XXXII

    Lily Hunnisett – Mon, 12 Jul 2021 09:31:00 GMT

    Here, we reveal the 2D chemical structure of one of the most challenging systems included in CSP Blind Test history. Excitingly, it is much more representative of the complex-natured pharmaceutical compounds that are commonly encountered in the present day.

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