[gmx-users] Ionic liquids
sampo.karkola at helsinki.fi
Wed Aug 15 11:37:55 CEST 2007
I was wondering if there are any parameters defined for ionic liquids?
Some enzymes have retained their activity when the solvent has been a
mixture of water and ionic liquids and it would be interesting to study
the actual catalytical reactions in such a solvent.
I'm not an expert on the ionic liquids field or in simulating reactions,
but ionic liquids have been used in eg. microwave-assisted synthesis
with promising results. If one wants to study the reactions that take
place in ionic liquids, with or without an enzyme catalysing it, are
there any well-known procedures to follow? Is Gromacs the correct tool
for that? I'm not going to study such reactions, at least not at the
moment, but I'd just like to know how/if they can be done.
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