2024
Monte Carlo simulations for free energies of hydration: Past to present
Jorgensen W. Monte Carlo simulations for free energies of hydration: Past to present. The Journal Of Chemical Physics 2024, 161: 064111. PMID: 39136662, PMCID: PMC11324328, DOI: 10.1063/5.0222659.Peer-Reviewed Original ResearchFree energy of hydrationEnergy of hydrationOrganic moleculesHydration of organic moleculesMonte Carlo statistical mechanics simulationsAtom force fieldStatistical mechanics simulationsTIP4P water modelLennard-Jones interactionsUnsigned errorForce fieldCarbon atomsLennard-JonesFree energyMechanical simulationsWater modelMoleculesMonte Carlo simulationsOptimization potentialTIP4PHydrationAtomsCarlo simulationsEnthalpies 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
2023
OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers
Jorgensen W, Ghahremanpour M, Saar A, Tirado-Rives J. OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers. The Journal Of Physical Chemistry B 2023, 128: 250-262. PMID: 38127719, DOI: 10.1021/acs.jpcb.3c06602.Peer-Reviewed Original ResearchForce fieldStatistical mechanics calculationsUnsaturated hydrocarbonsFree energyPure liquidsFree energy perturbation calculationsStandard force fieldsAtom force fieldAverage unsigned errorOrganic moleculesMechanics calculationsBiomolecular systemsConformational energeticsHeat of vaporizationLarge moleculesKcal/Perturbation calculationsUnsigned errorAverage errorLiquidEtherExperimental dataMoleculesErrorHydration