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  1. ; ; ; ( , Journal of physical chemistry)
    Flavins are central to countless enzymes but display different reactivities depending on their environments. This is understood to reflect modulation of the flavin electronic structure. To understand changes in orbital natures, energies, and correlation over the ring system, we begin by comparing seven flavin variants differing at C8, exploiting their different electronic spectra to validate quantum chemical calculations. Ground state calculations replicate a Hammett trend and reveal the significance of the flavin π-system. Comparison of higher-level theories establishes CC2 and ACD(2) as methods of choice for characterization of electronic transitions. Charge transfer character and electron correlation prove responsive to themore »identity of the substituent at C8. Indeed, bond length alternation analysis demonstrates extensive conjugation and delocalization from the C8 position throughout the ring system. Moreover, we succeed in replicating a particularly challenging UV/Vis spectrum by implementing hybrid QM/MM in explicit solvents. Our calculations reveal that the presence of nonbonding lone pairs correlates with the change in the UV/Vis spectrum observed when the 8-methyl is replaced by NH2, OH, or SH. Thus, our computations offer routes to understanding the spectra of flavins with different modifications. This is a first step toward understanding how the same is accomplished by different binding environments.« less
    Free, publicly-accessible full text available November 16, 2022
  2. ; ; ; ; ( , PLoS biology)
    Free, publicly-accessible full text available October 26, 2022
  3. ; ; ; ; ( , The Astrophysical Journal)
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  4. ; ; ; ( , Journal of Molluscan Studies)
    ABSTRACT Using image analysis of scanning electron micrographs (SEMs), we compared differences in growth of D-stage veligers [i.e. prodissoconch I and II (PI and PII) larvae] of eastern oysters Crassostrea virginica grown in mesohaline water under high- and low-CO2 conditions. We found SEMs to reveal no evidence of dissolution or shell structure deformity for larval shells in either of the CO2 treatments but detected prominent growth lines in the PII regions of larval shells. The number of growth lines closely approximated the duration of the experiment, suggesting that growth lines are generated daily. Mean growth line interval widths were 20%more »greater for larval shells cultured in low- vs high-CO2 conditions. Crassostrea virginica veliger larvae were shown to tolerate high CO2 levels and aragonite saturation states (Ωarag) < 1.0, but larval growth was slowed substantially under these conditions. Differences in growth line interval width translate into substantial changes in shell area and account for previously observed differences in total shell area between the treatments, as determined by light microscopy and image analysis. Other studies have documented high mortality and malformation of D-stage larvae in bivalves when pre-veliger life stages (i.e. eggs, gastrula and trochophores) were exposed to elevated CO2. Our experiments revealed statistical differences in rates of larval survival, settlement and subsequent early-stage spat mortality for veligers reared in high- and low-CO2 conditions. Although each of these rates was measurably affected by high CO2, the magnitude of these differences was small (range across categories = 0.7–6.3%) suggesting that the impacts may not be catastrophic, as implied by several previous studies. We believe the apparent disparity among experimental results may be best explained by differential vulnerability of pre-veliger stage larvae and veligers, whereby PI and PII larvae have greater physiological capacity to withstand environmental conditions that may be thermodynamically unfavourable to calcification (i.e. Ωarag < 1.0).« less
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  5. ; ; ; ; ; ; ; ; ; ; et al ( , ArXivorg)
    We present 42 rapidly evolving (time spent above half-maximum brightness t1/2<12d) extragalactic transients from Phase I of the Zwicky Transient Facility (ZTF), of which 22 have spectroscopic classifications. This is one of the largest systematically selected samples of day-timescale transients, and the first with spectroscopic classifications. Most can be classified as core-collapse supernovae (SNe), and we identify several predominant subtypes: (1) subluminous Type IIb or Type Ib SNe; (2) luminous Type Ibn or hybrid IIn/Ibn SNe; and (3) radio-loud, short-duration luminous events similar to AT2018cow. We conclude that rates quoted in the literature for rapidly evolving extragalactic transients are dominatedmore »by the subluminous events (mostly Type IIb SNe). From our spectroscopic classifications and radio, X-ray, and millimeter-band upper limits, we are motivated to consider the AT2018cow-like objects a distinct class, and use ZTF's systematic classification experiments to calculate that their rate does not exceed 0.1% of the local core-collapse SN rate, in agreement with previous work. By contrast, most other events are simply the extreme of a continuum of established SN types extending to ordinary timescales. The light curves of our objects are very similar to those of unclassified events in the literature, illustrating how spectroscopically classified samples of low-redshift objects in shallow surveys like ZTF can be used to photometrically classify larger numbers of events at higher redshift.« less
    Accepted Manuscript Full Text Available
  6. ; ; ; ; ; ; ; ; ; ; et al ( , The Astrophysical Journal)
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  7. ; ; ; ; ; ; ; ; ; ; et al ( , The Astrophysical Journal)
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  8. ; ; ; ; ; ; ; ; ; ; et al ( , The Astrophysical Journal)
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  9. ; ; ; ; ; ; ; ; ; ; et al ( , Physical Review Research)
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  10. ; ; ; ( , Methods in enzymology)
    Recently, a variety of enzymes have been found to accept electrons from NAD(P)H yet reduce lower-potential carriers such as ferredoxin and flavodoxin semiquinone, in apparent violation of thermodynamics. The reaction is favorable overall, however, because these enzymes couple the foregoing endergonic one-electron transfer to exergonic transfer of the other electron from each NAD(P)H, in a process called 'flavin-based electron bifurcation'. The reduction midpoint potentials (E°s) of the multiple flavins in these enzymes are critical to their mechanisms. We describe methods we have found to be useful for measuring each of the E°s of each of the flavins in bifurcating electronmore »transfer flavoproteins.« less
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