solvation (thing)

Solvation is a key step in doing computer modelling of molecules. It can be done using a continuum model (such as the Born model), which assumes the environment is a continuous dielectric having the same dielectric constant as water. There are discrete approximations, such as the lattice dipole model, which treats a solvent as a fixed array of polarizable dipoles. Finally, it can be done using all atom waters, placed in such a fashion that they mimic properties of bulk water such as density and viscosity.

Any of these methods can be used to molecular dynamics simulations. Continuum models are fast, but make a lot of approximations. All atom explicit models make only the basic assumptions of electrostatics and van der Waals interactions, but are much more computationally intensive to run.

See also:

• solvation dynamics
• computational chemistry