2007
QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II
Sproviero EM, Shinopoulos K, Gascn J, McEvoy JP, Brudvig GW, Batista VS. QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II. Philosophical Transactions Of The Royal Society B Biological Sciences 2007, 363: 1149-1156. PMID: 17971333, PMCID: PMC2614095, DOI: 10.1098/rstb.2007.2210.Peer-Reviewed Original ResearchConceptsOxygen-evolving centerWater moleculesSubstrate waterElectrostatic potential atomic chargesQM/MM computational studiesPhotosystem IIComputational studyX-ray crystal structureCharge transfer interactionFormal oxidation stateCyanobacterium Thermosynechococcus elongatusDioxygen formationMetal centerModel complexesOxidation stateWater exchange rateAtomic chargesMetal clustersSubstrate moleculesMn ionsCrystal structureEnergy barrierThermosynechococcus elongatusManganese ionsWater binding
2005
A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials
Gascon J, Leung S, Batista E, Batista V. A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials. Journal Of Chemical Theory And Computation 2005, 2: 175-186. PMID: 26626392, DOI: 10.1021/ct050218h.Peer-Reviewed Original ResearchProtein electrostatic potentialElectrostatic potentialElectrostatic potential atomic chargesPolarization effectsCorresponding electrostatic potentialFull QM calculationsMutual polarization effectsMM force fieldsPoint charge modelQM calculationsQuantitative agreementAtomic chargesForce fieldMolecular domainsProtein environmentProtein-protein electrostatic interactions