solvationaware
Solvationaware is a term used to describe approaches, models, and software designed to account for solvent effects in chemical simulations and predictions. The premise is that solvent molecules and the surrounding medium significantly influence molecular geometry, energetics, and reactivity, and that neglecting solvation can lead to inaccuracies.
Core concepts include explicit solvent methods in which solvent molecules are represented at the atomic level,
In practice, solvationaware tooling appears in molecular docking scoring functions adjusted for solvent effects, in molecular
Limitations include model dependence on parameterization, difficulties describing highly nonideal solvents, and computational demands for explicit
See also: solvent model, explicit solvent, implicit solvent, continuum solvation, QM/MM, MM-PBSA, MM-GBSA.