Capacity of entanglement in local operators

We study the time evolution of the excess value of capacity of entanglement between a locally excited state and ground state in free, massless fermionic theory and free Yang-Mills theory in four spacetime dimensions. Capacity has non-trivial time evolution and is sensitive to the partial entanglement structure, and shows a universal peak at early times. We define a quantity, the normalized “Page time”, which measures the timescale when capacity reaches its peak. This quantity turns out to be a characteristic property of the inserted operator. This firmly establishes capacity as a valuable measure of entanglement structure of an operator, especially at early times similar in spirit to the Rényi entropies at late times. Interestingly, the time evolution of capacity closely resembles its evolution in microcanonical and canonical ensemble of the replica wormhole model in the context of the black hole information paradox.

Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor

Blue light using flavin adenine dinucleotide (BLUF) proteins are essential for the light regulation of a variety of physiologically important processes and serve as a prototype for photoinduced proton-coupled electron transfer (PCET). Free-energy simulations elucidate the active site conformations in the AppA (activation of photopigment and puc expression) BLUF domain before and following photoexcitation. The free-energy profile for interconversion between conformations with either Trp104 or Met106 closer to the flavin, denoted Trpin/Metout and Trpout/Metin, reveals that both conformations are sampled on the ground state, with the former thermodynamically favorable by ∼3 kcal/mol. These results are consistent with the experimental observation of both conformations. To analyze the proton relay from Tyr21 to the flavin via Gln63, the free-energy profiles for Gln63 rotation were calculated on the ground state, the locally excited state of the flavin, and the charge-transfer state associated with electron transfer from Tyr21 to the flavin. For the Trpin/Metout conformation, the hydrogen-bonding pattern conducive to the proton relay is not thermodynamically favorable on the ground state but becomes more favorable, corresponding to approximately half of the configurations sampled, on the locally excited state. The calculated energy gaps between the locally excited and charge-transfer states suggest that electron transfer from Tyr21 to the flavin is more facile for configurations conducive to proton transfer. When the active site conformation is not conducive to PCET from Tyr21, Trp104 can directly compete with Tyr21 for electron transfer to the flavin through a nonproductive pathway, impeding the signaling efficiency.

Effect of TiO2particles on normal and resonance Raman spectra of coumarin 343: a theoretical investigation

Both the normal Raman spectra (NRS) and resonance Raman spectra (RRS) can be used to figure out the isomers and their interfacial structures. Furthermore, the differences in RRS between the locally excited state and the charge transfer state of C343–TiO2are helpful to understand and control the electron transfer at the interface.

Target-assembled exciplexes based on Scorpion oligonucleotides

Scorpion probes, specific DNA probe sequences maintained in a hairpin–loop, can be modified to carry the components of an exciplex for use as a novel fluorescence-based method for specific detection of DNA. The exciplex partners (5′-pyrenyl and 3′-naphthalenyl) were attached to oligonucleotides via phosphoramidate links to terminal phosphate groups. Hybridization of the probe to a complementary target in a buffer containing trifluoroethanol produced an obvious fluorescence change from blue (pyrene locally excited state emission) to green (exciplex emission).