2023
Effects of surface roughness on van der Waals and electrostatic contributions to particle-particle interactions and particle adhesion
Walz J, Sun N. Effects of surface roughness on van der Waals and electrostatic contributions to particle-particle interactions and particle adhesion. 2023, 151-169. DOI: 10.1201/9780429070716-11.Peer-Reviewed Original ResearchSurface roughnessVan der WaalsArbitrary surface roughnessEffect of surface roughnessFlat triangular elementsBoundary element approachParticle-particle interactionsParticle contactsElement approachConstant surface charge densityTriangular elementsParticle adhesionCharged particlesSpherical particlesConstant surface potentialInteracting particlesRoughnessVan der Waals interactionsSeparation distanceSurface charge densityParticle radiusPresence of bumpsLinearized Poisson-Boltzmann equationSurface potentialCharge density
2019
Thermodynamics of the S 2 -to-S 3 state transition of the oxygen-evolving complex of photosystem II
Amin M, Kaur D, Yang KR, Wang J, Mohamed Z, Brudvig GW, Gunner MR, Batista V. Thermodynamics of the S 2 -to-S 3 state transition of the oxygen-evolving complex of photosystem II. Physical Chemistry Chemical Physics 2019, 21: 20840-20848. PMID: 31517382, DOI: 10.1039/c9cp02308a.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexD1-E189Water/hydroxide moleculeOxygen evolution reactionWater/hydroxidePhotosystem IIVan der WaalsRedox isomersAdditional hydroxideHydroxide moleculeCatalytic intermediatesElectrostatic interactionsProton lossCoordination shellDer WaalsSerial femtosecond crystallographyHydroxide additionHydroxideConformational changesFree electron laser measurementXFEL structureAdditional oxygenMn4IntermediatesFemtosecond crystallography
2016
Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces
Levine ZA, Rapp MV, Wei W, Mullen RG, Wu C, Zerze GH, Mittal J, Waite JH, Israelachvili JN, Shea JE. Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces. Proceedings Of The National Academy Of Sciences Of The United States Of America 2016, 113: 4332-4337. PMID: 27036002, PMCID: PMC4843488, DOI: 10.1073/pnas.1603065113.Peer-Reviewed Original ResearchConceptsSelf-assembled monolayersOrganic surfacesHydrophobic self-assembled monolayersReplica exchange molecular dynamics simulationsSurface force measurementsMolecular interactionsFree energy profilesMussel foot proteinsUmbrella sampling simulationsMolecular dynamics simulationsVan der WaalsPeptide adsorptionPeptide adhesionSFA measurementsUnderwater adhesivesAqueous adhesivesDer WaalsSurface forcesDynamics simulationsElectrostatic forcesFoot proteinsProtein analoguesSpecific interactionsAdsorptionAdhesive properties
2014
Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase–dihydrofolate reductase
Kumar VP, Cisneros JA, Frey KM, Castellanos-Gonzalez A, Wang Y, Gangjee A, White AC, Jorgensen WL, Anderson KS. Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase–dihydrofolate reductase. Bioorganic & Medicinal Chemistry Letters 2014, 24: 4158-4161. PMID: 25127103, PMCID: PMC4427026, DOI: 10.1016/j.bmcl.2014.07.049.Peer-Reviewed Original ResearchConceptsCompound 1Crystal structureActive siteCryptosporidium hominisSpecific inhibitorHydrogen-bonding interactionsDHFR active siteFolate biosynthesis pathwaySynthase-dihydrofolate reductaseTS active siteLead compound 1Van der WaalsDihydrofolate reductase enzymeBiosynthesis pathwayBond interactionsEssential enzymeHuman enzymeInhibitor methotrexateNovel seriesDer WaalsDrug targetsProtein residuesSubstrate analoguesStructural studiesReductase enzyme
2010
Use of 73Ge NMR Spectroscopy and X-ray Crystallography for the Study of Electronic Interactions in Substituted Tetrakis(phenyl)-, -(phenoxy)-, and -(thiophenoxy)germanes
Yoder C, Agee T, Griffith A, Schaeffer C, Carroll M, DeToma A, Fleisher A, Gettel C, Rheingold A. Use of 73Ge NMR Spectroscopy and X-ray Crystallography for the Study of Electronic Interactions in Substituted Tetrakis(phenyl)-, -(phenoxy)-, and -(thiophenoxy)germanes. Organometallics 2010, 29: 582-590. DOI: 10.1021/om900905c.Peer-Reviewed Original ResearchChemical shiftsSingle-crystal X-ray diffraction resultsMolecular modelingNMR chemical shiftsSolid-state structuresRapid quadrupolar relaxationX-ray crystallographyVan der WaalsAnalogous phenylX-ray diffraction resultsAlkoxy oxygenNMR spectroscopyMethoxy oxygenP-OCH3Bond distancesElectronic interactionsAlkoxy groupsAromatic carbonBond anglesTetrakis derivativesCentral atomX-ray dataIntramolecular interactionsO-CH3P-CF3
2006
Intermolecular Forces in the Self‐Assembly of Peptide Amphiphile Nanofibers
Stendahl J, Rao M, Guler M, Stupp S. Intermolecular Forces in the Self‐Assembly of Peptide Amphiphile Nanofibers. Advanced Functional Materials 2006, 16: 499-508. DOI: 10.1002/adfm.200500161.Peer-Reviewed Original ResearchPeptide amphiphile moleculesMultiple non-covalent interactionsNon-covalent interactionsCircular dichroism spectroscopyPeptide amphiphile nanofibersGel mechanical propertiesHydration of counterionsVan der WaalsThree-dimensional networkSelf-AssemblyHydrogen bondingMacroscopic gelsSupramolecular nanofibersAqueous mediaHydrophobic forcesIntermolecular forcesPA moleculesAmphiphile moleculesBulk physical propertiesIonic bridgingAmphiphile nanofibersOscillatory rheologyElectronic structureDer WaalsCounterion screening
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