Towards understanding solvation effects on the conformational entropy of non-rigid molecules
Johannes Gorges, Stefan Grimme, Andreas Hansen, Philipp Pracht
Abstract
on the entropy as a result of large conformational changes in the different phases. We conclude that for flexible molecules chemical accuracy for free energies in solution can only be achieved if solvation effects on the conformational ensemble are considered.
Topics & Concepts
SolvationChemistryMoleculeImplicit solvationConformational entropyEntropy (arrow of time)AffinitiesThermodynamicsMolecular dynamicsComputational chemistryChemical physicsStereochemistryPhysicsOrganic chemistryFree Radicals and AntioxidantsComputational Drug Discovery MethodsSpectroscopy and Quantum Chemical Studies