2022
Binding of the substrate analog methanol in the oxygen-evolving complex of photosystem II in the D1-N87A genetic variant of cyanobacteria
Kalendra V, Reiss KM, Banerjee G, Ghosh I, Baldansuren A, Batista VS, Brudvig GW, Lakshmi KV. Binding of the substrate analog methanol in the oxygen-evolving complex of photosystem II in the D1-N87A genetic variant of cyanobacteria. Faraday Discussions 2022, 234: 195-213. PMID: 35147155, DOI: 10.1039/d1fd00094b.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexDensity functional theorySolar water-splitting protein complexTwo-dimensional hyperfine sublevel correlation spectroscopyPhotosystem IIQuantum mechanics/molecular mechanicsHyperfine sublevel correlation spectroscopyWater oxidation reactionWater oxidationCatalytic clustersOxidation reactionSubstrate waterMolecular mechanicsCorrelation spectroscopyFunctional theorySubstrate analoguesLight energyMethanolComplexesReactionIntermediatesDetailed mechanismCatalystSpectroscopyWater
2018
Cover Feature: Behavior of Ru–bda Water‐Oxidation Catalysts in Low Oxidation States (Chem. Eur. J. 49/2018)
Matheu R, Ghaderian A, Francàs L, Chernev P, Ertem M, Benet‐Buchholz J, Batista V, Haumann M, Gimbert‐Suriñach C, Sala X, Llobet A. Cover Feature: Behavior of Ru–bda Water‐Oxidation Catalysts in Low Oxidation States (Chem. Eur. J. 49/2018). Chemistry - A European Journal 2018, 24: 12736-12736. DOI: 10.1002/chem.201803661.Peer-Reviewed Original Research
2015
Computational Insights on Crystal Structures of the Oxygen-Evolving Complex of Photosystem II with Either Ca2+ or Ca2+ Substituted by Sr2+
Vogt L, Ertem MZ, Pal R, Brudvig GW, Batista VS. Computational Insights on Crystal Structures of the Oxygen-Evolving Complex of Photosystem II with Either Ca2+ or Ca2+ Substituted by Sr2+. Biochemistry 2015, 54: 820-825. PMID: 25555204, DOI: 10.1021/bi5011706.Peer-Reviewed Original ResearchConceptsX-ray crystal structureCrystal structureQuantum mechanics/molecular mechanics calculationsQM/MM modelOxygen-Evolving ComplexMolecular mechanics calculationsPhotosystem IIWater oxidationMechanics calculationsComputational insightsReduced statesHeterocationsMM modelSubstitution resultsComplexesS statesStructureCationsBondsOxidationSr2Experimental dataW5WaterCalculations