[gmx-users] Ionic liquids

[Mark Abraham]

Sampo Karkola wrote:
> 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 don't know how you can mix an ionic liquid and water and not get a 
really hot aqueous solution that would smash an enzyme :-)

> 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.

If you distort the solvent too far from pure water, the parameterization 
process of these force fields will no longer be valid for studying the 
systems you want. Parameterizing new force fields for these solvents is 
probably not a worthwhile undertaking, and definitely not one to do lightly.

Mark