International Tables for Crystallography

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International Tables for Crystallography (). Vol. , ch.
PrimeX and the Schrödinger computational chemistry suite of programs
J. A. Bell, Y. Cao, J. R. Gunn, T. Day, E. Gallicchio, Z. Zhou, R. Levy and R. Farid. 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.