I am posting this message on behalf of Mufeed Basti. Responses should be
addresssed to Mufeed at basti_at_ncat.edu <mailto:basti_at_ncat.edu> .
Bill
I would like to know whether people have used volumes of the ROESY cross
peaks to determine the intermolecular distances similar to what is done in
NOESY. I am specifically interested in whether we can set up ranges for the
intermolecular distance based on the intensities (volumes) of the ROESY
cross peaks. In other words, can we classify the cross peaks as strong,
medium and weak? Based on this classification, can we set ranges for the
intermolecular distances and use these distances ranges (in combination with
dihedral angles constraints) as constraints in the computation of the
lowest-energy structures/conformations of the molecule. Please let me know
whether this is clear, or it need modification. Thank you very
much......Mufeed
Mufeed Basti
Dept. of Chemistry
Hines Hall
NC A&T State Univ.
Greensboro, NC 27411
(336)334-7601 ext. 2021
Fax (336)334-7124
Received on Mon Apr 19 2004 - 10:57:53 MST