[gmx-users] Ionic liquids
sp1020 at gmail.com
Thu Aug 16 04:21:10 CEST 2007
On 8/16/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> 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
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What a coincidence!
A student in the biology major come to me he want to do simulation with
I have much doubt about that kind of simulation but becase he is eager to do
I try to make the solvent by placing the molecules in lattice and run MD
under pressure coupling.
Though I am also a beginner in this field, I am not sure of the plausiblity
of this method but it seems to be OK to me.
'God used beautiful mathematics in creating the world.'
'But he created too many object.'
Master student at PBIL(Protein BioInformatics Lab.) in KAIST, Daejeon Korea
sphong_ at kaist.ac.kr
sp1020 at gmail.com
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