Incorporating Polar Solvation with a Poisson---Boltzmann Model

2 Incorporating Polar Solvation with a Poisson—Boltzmann Model 

Most biomolecules are either charged or highly polarized therefore, electrostatic interactions are indispensable in their theoretical description. The energy of electrostatic interactions can be modeled by a number of theoretical approaches, including Poisson-Boltzmann (PB) theory [3, 4, 26, 27], polarizable continuum theory [20, 156], and the generalized Born approximation [8, 9]. In our work, we incorporate PB theory for the polar solvation free energy and optimize the electrostatic solvation energy in our variational procedure. 

Using the surface function S and electrostatic potential 4 , a PB model for the polar solvation free energy can be expressed by [71, 74]  

The resulting total free energy functional for the full solvation system was first proposed in 2012 [75]  

Note that the energy functional (Eq. 12.12) differs from that in our earlier work [71, 74] and that of Dzubiella et al. [131,139] not only 

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