2024
Enthalpies and entropies of hydration from Monte Carlo simulations
Jorgensen W. Enthalpies and entropies of hydration from Monte Carlo simulations. Physical Chemistry Chemical Physics 2024, 26: 8141-8147. PMID: 38412420, PMCID: PMC10916384, DOI: 10.1039/d4cp00297k.Peer-Reviewed Original ResearchComputing free energies of hydrationMolecular dynamicsFree energy perturbation theoryOPLS-AA force fieldFree energy of solvationTIP4P waterEnthalpy changeFree energy of hydrationEnergy of solvationOrganic solutesComputed free energiesFree energyEnergy of hydrationVan't Hoff plotsEntropy of hydrationFree energy changeVan't Hoff approachOPLS-AASolvation processPartial molar volumesForce fieldHoff plotsGas phaseEntropic componentsExcessive hydrophobicity
2007
Why Urea Eliminates Ammonia Rather than Hydrolyzes in Aqueous Solution
Alexandrova AN, Jorgensen WL. Why Urea Eliminates Ammonia Rather than Hydrolyzes in Aqueous Solution. The Journal Of Physical Chemistry B 2007, 111: 720-730. PMID: 17249815, PMCID: PMC2995377, DOI: 10.1021/jp066478s.Peer-Reviewed Original ResearchConceptsAddition/elimination mechanismDecomposition of ureaWater moleculesResonance stabilizationAqueous solutionNH3 eliminationNatural bond order analysisQM/MM Monte Carlo simulationsBond order analysisFree energy perturbation calculationsQM/MMExplicit water modelRate-determining stepElimination mechanismOverall free energyLow activation energySolvent effectsElimination reactionHydrogen bondsPreferred reaction routeReaction routeGas phaseTransition stateZwitterionic intermediateAb initio