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 simulations
2022
Joint spectral quantification of MR spectroscopic imaging using linear tangent space alignment‐based manifold learning
Ma C, Han P, Zhuo Y, Djebra Y, Marin T, Fakhri G. Joint spectral quantification of MR spectroscopic imaging using linear tangent space alignment‐based manifold learning. Magnetic Resonance In Medicine 2022, 89: 1297-1313. PMID: 36404676, PMCID: PMC9892363, DOI: 10.1002/mrm.29526.Peer-Reviewed Original ResearchConceptsSubspace-based methodsManifold learningIntrinsic low-dimensional structureGlobal coordinationLearning-based methodsNumerical simulation dataSpatial smoothness constraintSparsity constraintSpace alignmentSubspace modelSmoothness constraintSuperior performanceRoot mean square errorLinear transformationMechanical simulationsLow-dimensionalSquare errorSubspaceExperimental dataSpectroscopic imagingQuantum mechanical simulationsCoordinate alignmentMR spectroscopic imagingSpectral quantificationSimulated data
2013
Physiologic load-bearing characteristics of autografts, allografts, and polymer-based scaffolds in a critical sized segmental defect of long bone: an experimental study
Amorosa L, Lee C, Aydemir, Nizami S, Hsu A, Patel N, Gardner T, Navalgund A, Kim DG, Park S, Mao J, Lee F. Physiologic load-bearing characteristics of autografts, allografts, and polymer-based scaffolds in a critical sized segmental defect of long bone: an experimental study. International Journal Of Nanomedicine 2013, 8: 1637-1643. PMID: 23637532, PMCID: PMC3639117, DOI: 10.2147/ijn.s42855.Peer-Reviewed Original ResearchConceptsAddition of hMSCsPolymer-based scaffoldsLoad-bearing characteristicsPhysiologic cyclic loadingPhase angleCritical-sized segmental defectsScaffold alone groupViscous stiffnessCyclic loadingMechanical propertiesFemoral defect modelSized segmental defectsRat femoral defect modelHuman mesenchymal stem cellsMechanical simulationsScaffold groupDifferent biomechanical characteristicsEnhanced bone formationHigh phase anglesDefect modelBiomechanical characteristicsExperimental studyHost boneStiffnessDefect repair
1999
Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method
Batista V, Zanni M, Greenblatt B, Neumark D, Miller W. Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method. The Journal Of Chemical Physics 1999, 110: 3736-3747. DOI: 10.1063/1.478263.Peer-Reviewed Original ResearchFemtosecond pump-probe photoelectron spectroscopySemiclassical molecular dynamics simulation methodPump-probe photoelectron spectroscopyFull quantum mechanical simulationsState photodissociation dynamicsElectronic transition dipole momentsPhotoelectron spectroscopyFemtosecond photoelectron spectroscopyQuantum mechanical simulationsNew semiclassical methodDelay time ΔtSemiclassical initial value representation methodTransition dipole momentsKinetic energy εPhotodissociation dynamicsPhotodetachment spectrumSemiclassical methodComputed spectraPulse fieldEnergy εCondon approximationDipole momentMechanical simulationsExcellent agreementMolecular dynamics simulation method
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