ImplicitSolvation

In constrast to explicit solvation models, implicit solvation treats the solvent as bulk medium. The solvent properties are implicitly modeled by a mean force approach. The main advantages of implicit solvation models are the reduced computational complexity and the inherit statistical averaging, which for example proves useful in free energy calculations.

Implicit solvation can also be regarded as the average pertubation of a gas phase system when transfered into solvent. The free energy needed to transfer a system from gas phase to solvent is termed solvation free energy. It can be divided into three contributing energies,

\[ \Delta G_{sol} = \Delta G_{elec} +  \Delta G_{vdW} +  \Delta G_{cav}\]

where

$\Delta G_{elec}$ is the electrostatic energy needed to polarize the solvent, e.g., dipol alignment in water,

$\Delta G_{vdW}$ is the van der Waals interaction energy between solute and solvent molecules and

$\Delta G_{cav}$ is the energy needed to from a cavity for the solute in the solvent.

The subsequent discussion is limited to the electrostatic contribution of $\Delta_G_{sol}$!

Generalized Born Model

\[  1+1=10 \]

To be continued ...

Calculation of "perfect" Born radii

- poission for whole molecule, only single charged atom each time

Literature

Book: Molecular Modeling, Principles and Applications - A.R. Leach
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Topic revision: r4 - 15 Jun 2012, AntoniaMey
 
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