A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies
Maria Cecilia Barrera, Miguel Jorge
Abstract
corrections to the computed properties in order to account for the effects of polarization. By applying this new paradigm, a new united-atom force field for alcohols is developed that is able to predict both pure liquid properties, including dielectric constant, and solvation free energies in different solvents with a high degree of accuracy. This paves the way for the development of a generic classical nonpolarizable force field that can predict solvation of drug-like molecules in a variety of solvents.
Topics & Concepts
SolvationDielectricChemistryImplicit solvationPolarizabilityThermodynamicsForce field (fiction)Water modelPolarization (electrochemistry)EnthalpyEnthalpy of vaporizationComputational chemistryStatistical physicsChemical physicsMolecular dynamicsMoleculePhysical chemistryPhysicsOrganic chemistryQuantum mechanicsSpectroscopy and Quantum Chemical StudiesThermodynamic properties of mixturesIonic liquids properties and applications