Dear colleagues,
Many years ago I used Triad software from Tripos to calculate the small
molecular conformation based on NOE constraints. Unfortunately, it is no
longer available now. We now have some small organic molecules which
have two possible diastereomers, and we want to know which one is more
likely based on NOESY measurement. I am looking for a program that can
interact with a molecular model, assign the NOE peaks, use the assigned
volume as constraints, and calculate which structure would have less
distance violations. I don't want a fancy which people working in
protein areas use. Could anyone recommend a program that is suitable for
determining small molecular structure and relatively easy to use?
Thank you very much and you all have a great weekend.
Wei Li
--------------------------------
Wei Li, Ph.D.
Associate Professor and Director of NMR Facility
University of Tennessee Health Science Center
847 Monroe Avenue, room 327
Memphis, TN 38163
901-448-7532 (PH) 901-448-6828 (Fax)
http://www.uthsc.edu/pharmacy/pharmsci/faculty/wli/
Email: wli_at_uthsc.edu
Received on Fri Jun 03 2011 - 13:01:54 MST