2022
Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers
Wei R, Khaniya U, Mao J, Liu J, Batista V, Gunner M. Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers. Photosynthesis Research 2022, 156: 101-112. PMID: 36307598, DOI: 10.1007/s11120-022-00973-0.Peer-Reviewed Original ResearchConceptsProtonation stateMolecular dynamicsProton affinityReaction centersSide chainsElectron transfer reactionsProton transfer pathwayHydroxy side chainsBacterial reaction centersProton-transfer networkPhotosynthetic reaction centersChains of waterGrotthuss mechanismTransfer reactionsActive siteTransfer pathwayQB siteProton bindingProtein conformationTransmembrane electrochemical gradient
2017
Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces
Rudshteyn B, Negre C, Oliboni R, Monti A, Chen J, Crabtree R, Rego L, Batista V. Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces. The Journal Of Physical Chemistry C 2017, 121: 11985-11990. DOI: 10.1021/acs.jpcc.7b01272.Peer-Reviewed Original ResearchDensity functional theoryRed-shifted spectraSimulation of UVAbsorption measurementsBinding calculationsMolecular adsorbatesBinding HamiltonianFunctional theoryProtonation stateChanges of pKMain adsorption modeExperimental measurementsSemiconductor electrode surfaceSpectraAdsorbatesUVTiO2 surfaceSpectroscopic methodsTiO2 anataseMeasurements