Hybrid Implicit/explicit Solvation Models
It is possible to include a layer or sphere of water molecules around the solute, and model the bulk with an implicit solvent. Such an approach is proposed by M.S. Lee and coworkers. The bulk solvent is modeled with a Generalized Born approach and the multi-grid method used for Coulombic pairwise particle interactions. It is reported to be faster than a full explicit solvent simulation with the particle mesh Ewald (PME) method of electrostatic calculation.
Read more about this topic: Implicit Solvation
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