Quantum mechanics

Chemical physics

Materials science

Solvation

Solvent

Molecule

Computer science

Solvent models

Statistical physics

Implicit solvation

Physical chemistry

Physics

Nanotechnology

Organic chemistry

Dielectric

Molecular dynamics

Aqueous solution

Computational chemistry

Chemistry

Solvent effects

Biomolecule

Annual Review of Biophysics

It would often be useful in computer simulations to use an implicit description of solvation effects, instead of explicitly representing the individual solvent molecules. Continuum dielectric models often work well in describing the thermodynamic aspects of aqueous solvation and can be very efficient compared to the explicit treatment of the solvent. Here, we review a particular class of so-called fast implicit solvent models, generalized Born (GB) models, which are widely used for molecular dynamics (MD) simulations of proteins and nucleic acids. These approaches model hydration effects and provide solvent-dependent forces with efficiencies comparable to molecular-mechanics calculations on the solute alone; as such, they can be incorporated into MD or other conformational searching strategies in a straightforward manner. The foundations of the GB model are reviewed, followed by examples of newer, emerging models and examples of important applications. We discuss their strengths and weaknesses, both for fidelity to the underlying continuum model and for the ability to replace explicit consideration of solvent molecules in macromolecular simulations.

Generalized Born Implicit Solvent Models for Biomolecules