2008
Ligation Of The C-Terminus Of The D1 Polypeptide Of Photosystem Ii To The Oxygen Evolving Complex: A Dft-Qm/Mm Study
Gascón J, Sproviero E, McEvoy J, Brudvig G, Batista V. Ligation Of The C-Terminus Of The D1 Polypeptide Of Photosystem Ii To The Oxygen Evolving Complex: A Dft-Qm/Mm Study. 2008, 363-368. DOI: 10.1007/978-1-4020-6709-9_82.Peer-Reviewed Original ResearchOxygen-evolving complexC-terminal carboxylateD1-Ala344OEC of PSIIQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsX-ray diffraction modelPhotosystem IID1 polypeptideFTIR difference spectraX-ray diffraction experimentsMM studyFTIR dataCalcium ligationElectronic propertiesVibrational frequenciesS2 stateSymmetric stretchPSII particlesXRD modelFTIRCarboxylateDiffraction experimentsDifference spectraComplexes
2005
QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin
Gascón J, Sproviero E, Batista V. QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin. Journal Of Chemical Theory And Computation 2005, 1: 674-685. PMID: 26641690, DOI: 10.1021/ct0500850.Peer-Reviewed Original ResearchGauge independent atomic orbital (GIAO) methodQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsSolid-state NMR experimentsQM/MM studyDensity functional theory B3LYP/6Nuclear magnetic resonance spectraNMR chemical shiftsFirst-principles interpretationLevel of theoryMagnetic resonance spectraAtomic orbitals methodNMR spectroscopyChemical shiftsMM studyNMR experimentsRetinyl chromophoreAb initioOrbital methodResonance spectraAtomistic modelVisual rhodopsinChromophoreField calculationsPrototypical G protein-coupled receptorB3LYP/6
2004
QM/MM Study of Energy Storage and Molecular Rearrangements Due to the Primary Event in Vision
Gascon J, Batista V. QM/MM Study of Energy Storage and Molecular Rearrangements Due to the Primary Event in Vision. Biophysical Journal 2004, 87: 2931-2941. PMID: 15339806, PMCID: PMC1304767, DOI: 10.1529/biophysj.104.048264.Peer-Reviewed Original ResearchConceptsMolecular rearrangementQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsEnergy storageQM/MM studyPolyene chainEnergy storage mechanismElectronic excitation energiesHigh-resolution structural dataBovine visual rhodopsinMolecular structureMM studyNet positive chargePrimary photochemical eventSchiff baseC13 positionSchiff base linkageStorage mechanismSteric interactionsTrans productsSteric constraintsPreferential senseFirst-principles understandingPositive chargePhotochemical eventsStructural data