Re: AMBER: Essential ions and water molecules in MMPBSA computations

From: David A. Case <>
Date: Mon, 19 Mar 2007 08:02:41 -0700

On Mon, Mar 19, 2007, Cenk Andac wrote:

> However, the MM-PBSA computations seem to fail with the magnitudes of
> enthalpy and entropy terms of the binding process.

The MM-PBSA method has no way to predict enthalpies and entropies of binding,
only free energies. The continuum electrostatic term is a free energy, and is
not broken into enthalpy and entropy contributions. The "entropy" term in
MM-PBSA is just the configurational entropy of the solute. Since it doesn't
contain the solvent terms, it generally cannot be compared to an experimental


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Received on Wed Mar 21 2007 - 06:07:18 PDT
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