Continuum models that capture the free energy of solvation have long been used as an alternative to explicit treatments to increase computational efficiency and to reduce the need for sampling solvent degrees of freedoms. In particular, generalized Born-type models are well established and have been widely used for representing isotropic aqueous solvent as well as membrane environments. Continuum models are attractive for modeling lipid membranes as they avoid the slow kinetics of lipid reorganization and membrane bending. This has led to new applications of implicit membrane models in the estimation of the optimal hydrophobic width of integral membrane proteins, as a scoring function for membrane protein structure decoys, and in the accurate and rapid estimation of membrane permeation.

Continuum solvent models for isotropic and heterogeneous environments

ACS Spring 2022

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