New functionality allows researchers to combine modeling techniques with known information about crystal structures to solve problems such as crystal structure determination or polymorph prediction
Accelrys announced the integration of Materials Studio 4.1, a comprehensive suite of PC-based modeling and simulation solutions for studying a wide range of materials properties and processes, with the Cambridge Structural Database (CSD), a principal product of the Cambridge Crystallographic Data Centre (CCDC).
The integration of Materials Studio and the CSD allows for initiation of a CSD search directly from Materials Studio, providing rapid access to atomic coordinate and other information relating to more than 400,000 crystal structures.
Alternatively, a substructure query prepared in Materials Studio can be automatically transferred to CCDC's ConQuest interface for subsequent database searches that take advantage of ConQuest's extended search capabilities.
Post-search analysis can be conducted in either Materials Studio or ConQuest.
Crystallisation plays an important role in various industries as a large-scale technique for separation, purification and structure determination.
Many compounds are either sold in their crystalline state or at least crystallised at some point during their production process.
Knowledge of crystal structures is a prerequisite for the rational understanding of the solid-state properties of new materials.
Crystal structure determination is also required for reliable patent protection of new products.
Frank Allen, executive director of the CCDC, is enthusiastic about the integration with Materials Studio: "The CSD is recognised as the world's repository of organic and metal-organic crystal structure data, holding more than 400,000 structures, with over 30,000 new structures archived annually.
"The integration of the CSD System with Materials Studio provides access to this evaluated data source on the desktops of materials scientists worldwide.
"When combined with the tools in Materials Studio, the availability of these data will lead to improved productivity and the faster solution of problems related to crystalline states".
