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Blog CSP

  1. What is Crystal Structure Prediction? And why is it so difficult?

    Jason Cole – Fri, 09 Apr 2021 14:36:00 GMT

    The following blog summarizes my presentation on Crystal Structure Prediction (CSP).

    Continue reading…

  2. CSP Blind Test - Best Ever Results!

    Colin Groom – Thu, 05 Nov 2015 00:00:00 GMT

    ​One of the most exciting events we hold at the CCDC are our blind tests of crystal structure prediction (CSP) methods. This one turned out to be the best yet. CSP is a really attractive problem as the challenge is beautifully simply to express, but monumentally difficult to solve. Perhaps this is why the entire CSP community comes together every few years, often pooling resources, to have a crack. It’s a wonderful model that could be applied to all sorts of challenges in chemistry and other areas of science.

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  3. Crystal Structure Prediction - New Methods for an Old Challenge

    Anthony Reilly – Mon, 29 Dec 2014 14:00:00 GMT

    ​The prospect of understanding and designing the solid forms of organic molecules completely in silico is a tantalising one. For over 25 years, crystallographers and computational chemists have faced the challenge of trying to predict organic crystal structures.

    While crystal-structure prediction (CSP) has a long way to go before it can be used routinely and reliably, it is already beginning to play an important role in understanding the organic solid-form landscape, as seen in some recent industrial examples from GSK (doi: 10.1021/cg400090r), Eli Lilly (doi: 10.1021/cg301826s) and Pfizer (doi: 10.1021/op300274s), among others.

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  4. Problematic Polymorphs

    Seth Wiggin – Thu, 30 Oct 2014 13:07:00 GMT

    ​I recently found a blog post from regular Chemistry World contributor Derek Lowe, highlighting an Early View Angewandte Chemie communication (doi: 10.1002/anie.201406886) in which the authors determined the crystal structures of two new polymorphs of the amino acid L-Phenylalanine. The paper also helps to clarify the relationship between several other Phenylalanine structures published over the last 20 years. Although Derek was surprised that determining the structure of a seemingly simple molecule had proved such a challenge for small-molecule crystallography, this type of challenge is not unusual. A notable example is the case of the two polymorphs of D-Ribose which evaded full determination for over 50 years (see ZZZFEE in the CSD from 1956!) until Jack Dunitz and co-workers published an article triumphantly exclaiming “The Crystal Structure of D-Ribose—At Last!” in 2010 (doi: 10.1002/anie.201001266).

    The challenges involved in obtaining good quality single crystals to determine a structure should not be underestimated. Prior to the findings of this latest paper, the Cambridge Structural Database (CSD) contained five determinations of the structure of L-Phenylalanine (QQQAUJ-QQQAUJ04), from four different groups of researchers, all proposing different polymorphic forms based on the crystal structure data that they obtained.

    Continue reading…

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