2024
Occupancy Analysis of Water Molecules inside Channels within 25 Å Radius of the Oxygen-Evolving Center of Photosystem II in Molecular Dynamics Simulations
Kaur D, Reiss K, Wang J, Batista V, Brudvig G, Gunner M. Occupancy Analysis of Water Molecules inside Channels within 25 Å Radius of the Oxygen-Evolving Center of Photosystem II in Molecular Dynamics Simulations. The Journal Of Physical Chemistry B 2024, 128: 2236-2248. PMID: 38377592, DOI: 10.1021/acs.jpcb.3c05367.Peer-Reviewed Original ResearchOxygen-evolving centerWater moleculesPhotosystem IIPositions of water moleculesAnalysis of water moleculesCatalyze water oxidationHydrogen bond networkOccupancy of water moleculesMolecular dynamics simulationsD1-D61Electron density mapsMolecular dynamics analysisProton transferWater oxidationCrystallographic dataIce latticeMD simulationsMolecular dynamicsStructural transitionDynamics simulationsSubstrate waterOxygen-evolvingRoom temperatureProtein residuesMolecules
2021
Do crystallographic XFEL data support binding of a water molecule to the oxygen-evolving complex of photosystem II exposed to two flashes of light?
Wang J, Armstrong WH, Batista VS. Do crystallographic XFEL data support binding of a water molecule to the oxygen-evolving complex of photosystem II exposed to two flashes of light? Proceedings Of The National Academy Of Sciences Of The United States Of America 2021, 118: e2023982118. PMID: 34117119, PMCID: PMC8214663, DOI: 10.1073/pnas.2023982118.Peer-Reviewed Original Research
2017
Crystallographic Data Support the Carousel Mechanism of Water Supply to the Oxygen-Evolving Complex of Photosystem II
Wang J, Askerka M, Brudvig GW, Batista VS. Crystallographic Data Support the Carousel Mechanism of Water Supply to the Oxygen-Evolving Complex of Photosystem II. ACS Energy Letters 2017, 2: 2299-2306. PMID: 29057331, PMCID: PMC5644713, DOI: 10.1021/acsenergylett.7b00750.Peer-Reviewed Original ResearchOxygen-evolving complexWater ligandsQuantum mechanics/molecular mechanics analysisO bond formationPhotosystem IINew water moleculeMolecular mechanics analysisBiomimetic photocatalytic systemsDifference Fourier mapsWater moleculesPhotocatalytic cyclesCatalytic cycleSubstrate waterMn centersBond formationPhotocatalytic systemCrystallographic dataXFEL dataFourier mapsStructure-function relationsLigandsÅ resolutionComplexesNature of rearrangementsWater
2016
Different Divalent Cations Alter the Kinetics and Fidelity of DNA Polymerases*
Vashishtha AK, Wang J, Konigsberg WH. Different Divalent Cations Alter the Kinetics and Fidelity of DNA Polymerases*. Journal Of Biological Chemistry 2016, 291: 20869-20875. PMID: 27462081, PMCID: PMC5076500, DOI: 10.1074/jbc.r116.742494.Peer-Reviewed Original ResearchConceptsMetal ionsWater moleculesTransfer reactionsDifferent divalent cationsOctahedral coordination geometryB metal ionsThird metal ionDifferent metal ionsAttacking water moleculeDivalent metal ionsNucleotidyl transfer reactionPhosphoryl transfer reactionsNon-bridging oxygen atomsOctahedral complexesCoordination geometryCarboxyl oxygenDivalent cationsOxygen atomsSixth ligandHydroxyl groupsTransition stateEffective nucleophilePhosphorous atomsIonsB-site