GOLUB@PENNDRLS.UPENN.EDU (Ellis Golub) (06/15/90)
Does anyone know of a program, running on an IRIS which can determine molecular structure from 13C NMR data (chemical shift, Jcc 1,2 & 3 bond)? Alternatively, is there a better place to post this question? Thanks. Ellis Golub Biochemistry Department University of Pennsylvania School of Dental Medicine 4001 Spruce Street Philadelphia, PA 19104-6003 Phone: (215) 898-4629 FAX: (215) 898-3695 GOLUB @ PENNDRLS (Bitnet) GOLUB @ MSCF.MED.UPENN.EDU
macferrin@slsvax.harvard.edu (Kurtis MacFerrin) (06/16/90)
In article <9006141833.AA08245@remote.dccs.upenn.edu>, GOLUB@PENNDRLS.UPENN.EDU (Ellis Golub) writes... >Does anyone know of a program, running on an IRIS which can determine >molecular structure from 13C NMR data (chemical shift, Jcc 1,2 & 3 bond)? Yes, there are several. Two that I know about were written by David Hare of Hare Research, Washington. They are called ftnmr and felix. I belive BioGraf in California makes a program called nmrgraf.
davis@ADENOSINE.PHARM.UTAH.EDU ("Darrell R. Davis") (06/16/90)
on 15 Jun 90 19:40:19 GMT, Kurtis MacFerrin <macferrin%slsvax.harvard.edu@husc6.harvard.edu> said: Kurtis> In article <9006141833.AA08245@remote.dccs.upenn.edu>, GOLUB@PENNDRLS.UPENN.EDU (Ellis Golub) writes... >Does anyone know of a program, running on an IRIS which can determine >molecular structure from 13C NMR data (chemical shift, Jcc 1,2 & 3 bond)? Kurtis> Yes, there are several. Two that I know about were written by David Hare of Kurtis> Hare Research, Washington. They are called ftnmr and felix. I belive BioGraf Kurtis> in California makes a program called nmrgraf. First: FTNMR and FELIX do *not* determine molecular structure based on 13C NMR data. These programs are for processing and analyzing NMR data (they do a superb job BTW), determining structures from this data is a subsequent step. They are products of Hare Research Inc., Dennis Hare, not David, is the president of this company. These programs do indeed run on SGI boxes. Second: It is my opinion that the best you could probably do from 13C data of the type you describe is access a database and look for known structures or part structures that have NMR data that match yours. Something like the Aldrich Library of NMR Spectra. Unfortunately I don't think it exists in electronic format. What you are asking is a pretty tough problem given the rather limited information content of chemical shift and coupling constants. Third: There exists several "molecular modeling packages" for determining structure based on NMR data, but the required input is different than you describe. The information needed is either angle constraints or distance constraints, or both. This should imply that considerable data analysis is required above and beyond chemical shift and coupling constant analysis :-). The methodology falls into two categories: the use of either restrained molecular dynamics, distance geometry, or a combination of both. The NMRGRAF software is real new and hasn't been used much yet; DSPACE from Hare Research uses distance geometry and has sophisticated display capability, but is not a molecular modeling package in the generic sense; other research groups use Charmm or XPLOR for the calculations and popular modeling software like Quanta, FRODO, SYBYL, MIDAS, INSIGHT or something like that for display. E-mail me if you want any other information about my favorite topic. -------------------------------------------------------------- * Darrell R. Davis * * * "Faster, faster, until the Assistant Professor * * * thrill of speed overcomes Medicinal Chemistry *A**L**T**A* the fear of death." University of Utah * * * * * * --H.S. Thompson * --------------------------------------------------------------