[gmx-users] Ionic liquids

Sampo Karkola sampo.karkola at helsinki.fi
Wed Aug 15 11:37:55 CEST 2007

Dear all,

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.

Kind regards,

Sampo Karkola

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