2018
A threonine zipper that mediates protein–protein interactions: Structure and prediction
Oi C, Treado JD, Levine ZA, Lim CS, Knecht KM, Xiong Y, O'Hern CS, Regan L. A threonine zipper that mediates protein–protein interactions: Structure and prediction. Protein Science 2018, 27: 1969-1977. PMID: 30198622, PMCID: PMC6201716, DOI: 10.1002/pro.3505.Peer-Reviewed Original ResearchConceptsProtein-protein interactionsProtein-protein interfacesZipper structureBeta-barrel proteinsIntermonomer hydrogen bondsBarrel proteinsThr residueSide-chain dihedral anglesBiotechnological applicationsProtein interfacesMolecular dynamics simulationsDihedral angleSide-chain conformationsThrH-bondingHydrogen bondsChain conformationMD simulationsSteric constraintsDrug discoveryDynamics simulationsResidues
2015
Onset and cessation of motion in hydrodynamically sheared granular beds
Clark AH, Shattuck MD, Ouellette NT, O'Hern CS. Onset and cessation of motion in hydrodynamically sheared granular beds. Physical Review E 2015, 92: 042202. PMID: 26565230, DOI: 10.1103/physreve.92.042202.Peer-Reviewed Original ResearchParticle Reynolds numberGranular bedReynolds numberHigh particle Reynolds numberModerate particle Reynolds numbersFlow rateWeakest-link statisticsFluid flow rateBed motionGrain-scale mechanismsStatic bedParticle inertiaFluid viscosityShields numberInertial effectsShear flowParticle motionSediment transportHydrodynamic shear flowStatic statePacking structureTransition timeMotionDynamics simulationsBed
2013
Computational studies of the glass-forming ability of model bulk metallic glasses
Zhang K, Wang M, Papanikolaou S, Liu Y, Schroers J, Shattuck MD, O'Hern CS. Computational studies of the glass-forming ability of model bulk metallic glasses. The Journal Of Chemical Physics 2013, 139: 124503. PMID: 24089782, DOI: 10.1063/1.4821637.Peer-Reviewed Original ResearchBulk metallic glassGlass-forming abilityMetallic glassesTypical bulk metallic glassesLiquid metal alloysCritical cooling rateBMGs increasesGlass transition temperatureParticle size differencesAtomic size ratioMetal alloysCooling rateNegative heatKey parametersBinary LJ mixturesGlass formationTransition temperatureOrders of magnitudeSize ratioHeatGlass-forming mixturesGlassSimulationsDynamics simulationsMolecular dynamics simulations
2005
Velocity Profiles in Repulsive Athermal Systems under Shear
Xu N, O'Hern CS, Kondic L. Velocity Profiles in Repulsive Athermal Systems under Shear. Physical Review Letters 2005, 94: 016001. PMID: 15698098, DOI: 10.1103/physrevlett.94.016001.Peer-Reviewed Original ResearchVelocity profilesMean velocity profileNonlinear velocity profilesPlanar shear flowEnhanced velocity fluctuationsVelocity fluctuationsAthermal systemsShear wavesShear flowShearing wallsVelocity uUnderdamped systemUnderdamped dynamicsRandom close packingOverdamped dynamicsPacking fractionSmall dampingSpatial dimensionsCritical valueDynamics simulationsMolecular dynamics simulationsFraction phiDampingShearClose packing