Chapter 18.10 PrimeX and the Schrödinger computational chemistry suite of programs
Crystallography of biological macromolecules
Second Online Edition (2012)
Part 18. Refinement
Published Online: 14 APR 2012
© International Union of Crystallography 2006
International Tables for Crystallography
How to Cite
Bell, J. A., Cao, Y., Gunn, J. R., Day, T., Gallicchio, E., Zhou, Z., Levy, R. and Farid, R. 2012. PrimeX and the Schrödinger computational chemistry suite of programs. International Tables for Crystallography. F:18:18.10:534–538.
- Published Online: 14 APR 2012
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.
- real‐space minimization;
- reciprocal‐space minimization;
- simulated annealing;
- side‐chain placement