All:
We have in the past used a (no longer supported) version of the program
Quanta to generate the files needed for small organic molecules for NMR
structure determinations using XPLOR (or XPLOR-NIH) with small molecules
bound to proteins.
Briefly, one could read a small molecule (MyMolecule.mol), visualize the
molecule, change bond orders, change atom types, change atom names,
delete atoms, etc., and minimize the molecule in the CHARMM force field.
One could then enter the "NMR" file menues in the old version of QUANTA
and generate parameter (MyMolecule.xprm), structure (MyMolecule.xpsf)
and pdb (MyMolecule.pdb) files for the small molecule, which could then
be used in XPLOR.
Does anyone know if there are any currently supported graphical packages
that can be used to perform the tasks described above? Are any of these
features available in the XPLOR-NIH GUI?
Any help on this would be greatly appreciate.
Keith Constantine
begin:vcard
fn:Keith L. Constantine, Ph.D.
n:Constantine;Keith
org:Bristol-Myers Squibb Company;Protein NMR/Mechanistic Biochemistry
adr;dom:;;P.O. Box 4000,Route 206 and Province Line Road,Building H, Room H.3112B;Princeton;NJ;08543
email;internet:[EMAIL PROTECTED]
title:Senior Research Investigator II
tel;work:(609)252-6926
tel;fax:(609)252-6030
tel;home:(215)579-0276
x-mozilla-html:FALSE
version:2.1
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