Re: [AMBER] Binding Free Energy Calculation in Ionic Liquid

From: David A Case <david.case.rutgers.edu>
Date: Mon, 4 Sep 2017 08:39:56 -0400

On Mon, Sep 04, 2017, Debasish Mandal wrote:

> I would like to calculate the binding (free) energy of a series
> of molecules in a particular ionic liquid.

It's not clear what you mean by the "binding free energy". Are you thinking
of a transfer of the solvent molecules from gas phase to the liquid? (That
is generally called a "solvation free energy" in our field). Or, are the
solvent molecules binding to each other, or to something else, in the presence
of an ionic liquid?

If you want a solvation free energy, you would use thermodynamic integration
to convert the solute molecule to "nothing" in the presence of an ionic
liquid. Somewhat surprisingly, given how common a calculation this is with
water as the solvent, I don't see any explcit tutorials about this.

....dac


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Received on Mon Sep 04 2017 - 06:00:05 PDT
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