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
2015
Accurate Line Shapes from Sub‑1 cm–1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α‑Pinene at Room Temperature
Mifflin A, Velarde L, Ho J, Psciuk B, Negre C, Ebben C, Upshur M, Lu Z, Strick B, Thomson R, Batista V, Wang H, Geiger F. Accurate Line Shapes from Sub‑1 cm–1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α‑Pinene at Room Temperature. The Journal Of Physical Chemistry A 2015, 119: 1292-1302. PMID: 25647092, DOI: 10.1021/jp510700z.Peer-Reviewed Original ResearchConceptsVibrational spectroscopySum frequency generation vibrational spectroscopyGeneration vibrational spectroscopySum frequency generation spectraMolecular dynamics calculationsΑ-pineneVibrational energy relaxationSFG spectroscopyRoom temperaturePhase-resolved spectraAccurate line shapesVibrational spectraFourier transformMolecular surfaceHigh spectral resolutionSpectroscopyRaman spectraDynamics calculationsSame moleculeCommon terpenesNew spectroscopyVibrational coherenceEnergy relaxationGeneration spectraSpectral lines