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Pure Parameters and Topology Files for Crystallography

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THE PURY Database and server of geometric restrains of hetero compounds for use in refinement of macromolecular structures. The server reads a description of a submited molecule, assigns atom types taking into account the local geometry and generates molecular topology entry and corresponding parameter list, based on stored parameter database, for refinement and energy calculations. The current release is based on over 750000 molecules from CSD 2019.

Miha Andrejašič    
Dušan Turk    


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For use of the server, please, cite:
Andrejasic M., Praznikar J. and Turk D. (2008): PURY: A database of geometric restrains of hetero compounds for refinement of complexes with macromolecular structures. Acta Cryst D64, 1093-1109.

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