International Tables for Crystallography
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PrimeX and the Schrödinger computational chemistry suite of programs International Tables for Crystallography (2012). Vol. F, ch. 18.10, pp. 534-538 [ doi:10.1107/97809553602060000864 ] Abstract PrimeX is a new X-ray crystal structure refinement program for biological macromolecules from Schrödinger, Inc. It produces an all-atom model at moderate resolution that is in excellent agreement with the diffraction data and that is also suitable for immediate use in computational chemistry applications. The program features maximum-likelihood reciprocal-space minimization, simulated-annealing refinement, ligand placement, loop building and side-chain placement. PrimeX is integrated with the powerful molecular-graphics program Maestro, which provides an easy-to-use graphical interface. Command-line access to PrimeX tools provides for their scripting into complex workflows. Additional information about these features and the methods used therein are presented. |
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About International Tables for Crystallography
International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.