Dear Paul,
> I want to work on chirality sensing of epoxides. But I have no idea how
> to create structures and force field parameters for these 'R' and 'S'
> enantiomers separately. Is there any tools for creating these types of
> structure and force field?
After sending my email I saw the word "epoxides" in your email: if you
work on organic molecules (if you obtained your epoxides by asymmetric
synthesis; for instance using Sharpless's epoxydation) you have
definitively to find out if you are in the enantiomer (do not
re-derive the charges for 2 enantiomers) or diastereoisomer (re-derive
the charges for 2 diastereoisomers) case. Difficult here to help
without looking at your stereoisomers.
regards, Francois
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Wed Apr 04 2018 - 02:30:02 PDT
