Hi,
Probably a question for Rasmus or Wim here - what is the correct
way to handle alternate conformations of a molecule in the data model?
For example, say you have cis-/trans-proline isomerisation that is going
to give you two sets of NMR resonances observable under the same
conditions and in the same spectra (so you can't have them as the same
resonances in separate shift lists). My guess is that you should create
two copies of the molecule and then when/if you know what is going on you
could modify the template chemistry appropriately - is that right?
However, what if it's two conformations in slow exchange, but not
chemically different?
Brian
--
Dr. Brian O. Smith ---------------------- B Smith at bio gla ac uk
Division of Biochemistry & Molecular Biology,
Institute Biomedical & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459/3089 Fax: 0141 330 8640
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