gribskov@FCRFV1.NCIFCRF.GOV ("Gribskov, Michael") (09/27/90)
A slight correction to David State's reply to Lloyd Allison: X-PLOR is a program developed by Axel Bruenger originally based on the CHARMM molecular dynamics program (Karplus et al). It is primarily intended for molecular dynamics refinement of X-ray crystallographic and NMR stuctures of macromolecules, but is also suitable for molecular dynamics when used with a suitable force field (the CHARMM force fields have been modified to improve the refinement process). The newest version of the program also contains useful molecular replacement tools. Bruenger distributes the program to non-profit users at a low cost ($250 I think), and Polygen also distributes the program (at a high cost), under license from Bruenger. The Polygen distribution may have an "improved" user interface, but I doubt that it is an improvement over the powerful and flexible command shell in the original program. Unfortunately, since dynamics programs can not fold protein structures de novo, it is not a tertiary structure prediction program. The preceding information is my opinion as a satisfied user of the program X-PLOR and may contain some inaccuracies. I suggest you contact the author for complete details. You can obtain information about the program from Polygen or: Dr. Axel Bruenger Dept. of Molecular Biophysics and Biochemistry Yale University 260 Whitney Ave. P.O. Box 6666 New Haven CT 06511 BRUNGER @ YALEVMS.BITNET or BRUNGER @ NEWTON.BIOLOGY.YALE.EDU -------------------------------------------------------------------------------- Michael Gribskov GRIBSKOV @ NCIFCRF.GOV