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