Report on the sixth blind test of organic crystal structure prediction methods
書誌事項
- 公開日
- 2016-08-01
- 権利情報
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- http://creativecommons.org/licenses/by/2.0/uk/legalcode
- http://creativecommons.org/licenses/by/2.0/uk/legalcode
- DOI
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- 10.1107/s2052520616007447
- 公開者
- International Union of Crystallography (IUCr)
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説明
<jats:p>The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices' for performing CSP calculations. All of the targets, apart from a single potentially disordered<jats:italic>Z</jats:italic>′ = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.</jats:p>
収録刊行物
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- Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
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Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 72 (4), 439-459, 2016-08-01
International Union of Crystallography (IUCr)
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キーワード
- Solid State Chemistry
- 540
- Feature Articles
- crystal structure prediction
- Analytical Chemistry
- polymorphism
- Lattice Energies
- lattice energies
- Organic crystal-structure prediction (CSP) methods
- https://purl.org/becyt/ford/1.3
- Blind test
- Crystal Structure Prediction
- Polymorphism
- https://purl.org/becyt/ford/1
- Theoretical Chemistry
- Cambridge Structural Database
- Electronic Structure of Materials