On Sat, Mar 31, 2018, rabi1993.iitg.ernet.in wrote:
>
> 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?
Generally, force fields for enantiomers are the same: we use the same
force field for D and L amino acids, for example.
You do need to generate structures. Programs like ChemDraw are commonly
used for this purpose, but there are many examples of this sort of
software. Be sure to examine how your force field performs on isolated
epoxides before going on to look at complexes.
....good luck....dac
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Received on Sun Apr 01 2018 - 08:30:02 PDT
