EXPLOR (sic) program

Gribskov, Michael gribskov at FCRFV1.NCIFCRF.GOV
Thu Sep 27 09:36:00 EST 1990


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





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