Generalized solvent boundary potential method

Banavali, N.K. Im, W. Roux, B., Electrostatic free energy calculations using the generalized solvent boundary potential method, J. Chem. Phys. 2002,117,7381-7388. 

Variational electrostatic projection method. In some instances, the calculation of PMF profiles in multiple dimensions for complex chemical reactions might not be feasible using full periodic simulation with explicit waters and ions even with the linear-scaling QM/MM-Ewald method [67], To remedy this, we have developed a variational electrostatic projection (VEP) method [75] to use as a generalized solvent boundary potential in QM/MM simulations with stochastic boundaries. The method is similar in spirit to that of Roux and co-workers [76-78], which has been recently... 

The energetics of proton transfer along the water chains can be evaluated using methods that combine QM for a system, MM (or MD) for the protein (including internal water), and continuum electrostatics for external solvent and the membrane. (The latter can treated via generalized solvent boundary potential (GSBP) [139]). The methods of such calculations are currently well developed [32,140, 141-151], and have been reviewed recently [152], At the time of this writing, such... 

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