2024
Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers
Lyu N, Khazaei P, Geva E, Batista V. Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers. The Journal Of Physical Chemistry Letters 2024, 15: 9535-9542. PMID: 39264851, DOI: 10.1021/acs.jpclett.4c02220.Peer-Reviewed Original ResearchElectron transfer dynamicsElectron transfer rateTransfer dynamicsIntramolecular electron transfer reactionElectron transfer reactionsNISQ computersCavity frequencyMolecular triadMolecular systemsTransfer reactionsQuantum (NISQ) computersNoisy Intermediate-Scale Quantum (NISQ) computersThermo field dynamicsIncreasing coupling strengthTetrahydrofuranTransfer rateCoupling strengthQuantum computationQuantum mechanicsEffect of couplingElectronNISQRate processesOscillatory dynamicsReaction
2022
Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers
Wei R, Khaniya U, Mao J, Liu J, Batista V, Gunner M. Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers. Photosynthesis Research 2022, 156: 101-112. PMID: 36307598, DOI: 10.1007/s11120-022-00973-0.Peer-Reviewed Original ResearchConceptsProtonation stateMolecular dynamicsProton affinityReaction centersSide chainsElectron transfer reactionsProton transfer pathwayHydroxy side chainsBacterial reaction centersProton-transfer networkPhotosynthetic reaction centersChains of waterGrotthuss mechanismTransfer reactionsActive siteTransfer pathwayQB siteProton bindingProtein conformationTransmembrane electrochemical gradient