Nuclear Resonance Vibrational Spectroscopy of Iron Sulfur Proteins

Nuclear inelastic scattering in conjunction with density functional theory (DFT) calculations has been applied for the identification of vibrational modes of the high-spin ferric and the high-spin ferrous iron-sulfur center of a rubredoxin-type protein from the thermophylic bacterium Pyrococcus abysii

DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes

Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is necessary to explain the very small quadrupole splitting value of 0.77 mm/s at 293 K for a high-spin isomer

Theoretical study of the absorption spectra of the sodium dimer

Absorption of radiation from the sodium dimer molecular states correlating to Na(3s)-Na(3s) is investigated theoretically. Vibrational bound and continuum transitions from the singlet X Sigma-g+ state to the first excited singlet A Sigma-u+ and singlet B Pi-u states and from the triplet a Sigma-u+ state to the first excited triplet b Sigma-g+ and triplet c Pi-g states are studied quantum-mechanically. Theoretical and experimental data are used to characterize the molecular properties taking advantage of knowledge recently obtained from ab initio calculations, spectroscopy, and ultra-cold atom collision studies. The quantum-mechanical calculations are carried out for temperatures in the range from 500 to 3000 K and are compared with previous calculations and measurements where available.Comment: 19 pages, 8 figures, revtex, eps

The Persistence Length of a Strongly Charged, Rod-like, Polyelectrolyte in the Presence of Salt

The persistence length of a single, intrinsically rigid polyelectrolyte chain, above the Manning condensation threshold is investigated theoretically in presence of added salt. Using a loop expansion method, the partition function is consistently calculated, taking into account corrections to mean-field theory. Within a mean-field approximation, the well-known results of Odijk, Skolnick and Fixman are reproduced. Beyond mean-field, it is found that density correlations between counterions and thermal fluctuations reduce the stiffness of the chain, indicating an effective attraction between monomers for highly charged chains and multivalent counterions. This attraction results in a possible mechanical instability (collapse), alluding to the phenomenon of DNA condensation. In addition, we find that more counterions condense on slightly bent conformations of the chain than predicted by the Manning model for the case of an infinite cylinder. Finally, our results are compared with previous models and experiments.Comment: 13 pages, 2 ps figure

Effect of a behavioral intervention for underserved preschool-age children on change in body mass index: A randomized clinical trial

IMPORTANCE Prevention of obesity during childhood is critical for children in underserved populations, for whom obesity prevalence and risk of chronic disease are highest. OBJECTIVE To test the effect of a multicomponent behavioral intervention on child body mass index (BMI, calculated as weight in kilograms divided by height in meters squared) growth trajectories over 36 months among preschool-age children at risk for obesity. DESIGN, SETTING, AND PARTICIPANTS A randomized clinical trial assigned 610 parent-child pairs from underserved communities in Nashville, Tennessee, to a 36-month intervention targeting health behaviors or a school-readiness control. Eligible children were between ages 3 and 5 years and at risk for obesity but not yet obese. Enrollment occurred from August 2012 to May 2014; 36-month follow-up occurred from October 2015 to June 2017. INTERVENTIONS The intervention (n = 304 pairs) was a 36-month family-based, community-centered program, consisting of 12 weekly skills-building sessions, followed by monthly coaching telephone calls for 9 months, and a 24-month sustainability phase providing cues to action. The control (n = 306 pairs) consisted of 6 school-readiness sessions delivered over the 36-month study, conducted by the Nashville Public Library. MAIN OUTCOMES AND MEASURES The primary outcome was child BMI trajectory over 36 months. Seven prespecified secondary outcomes included parent-reported child dietary intake and community center use. The Benjamini-Hochberg procedure corrected for multiple comparisons. RESULTS Participants were predominantly Latino (91.4%). At baseline, the mean (SD) child age was 4.3 (0.9) years; 51.9% were female. Household income was below $25 000 for 56.7% of families. Retention was 90.2%. At 36 months, the mean (SD) child BMI was 17.8 (2.2) in the intervention group and 17.8 (2.1) in the control group. No significant difference existed in the primary outcome of BMI trajectory over 36 months (P = .39). The intervention group children had a lower mean caloric intake (1227 kcal/d) compared with control group children (1323 kcal/d) (adjusted difference, −99.4 kcal [95% CI, −160.7 to −38.0]; corrected P = .003). Intervention group parents used community centers with their children more than control group parents (56.8% in intervention; 44.4% in control) (risk ratio, 1.29 [95% CI, 1.08 to 1.53]; corrected P = .006). CONCLUSIONS AND RELEVANCE A 36-month multicomponent behavioral intervention did not change BMI trajectory among underserved preschool-age children in Nashville, Tennessee, compared with a control program. Whether there would be effectiveness for other types of behavioral interventions or implementation in other cities would require further research

Taxonomic surrogacy in biodiversity assessments, and the meaning of Linnaean ranks

Copyright © 2006 The Natural History MuseumThe majority of biodiversity assessments use species as the base unit. Recently, a series of studies have suggested replacing numbers of species with higher ranked taxa (genera, families, etc.); a method known as taxonomic surrogacy that has an important potential to save time and resources in assesments of biological diversity. We examine the relationships between taxa and ranks, and suggest that species/higher taxon exchanges are founded on misconceptions about the properties of Linnaean classification. Rank allocations in current classifications constitute a heterogeneous mixture of various historical and contemporary views. Even if all taxa were monophyletic, those referred to the same rank would simply denote separate clades without further equivalence. We conclude that they are no more comparable than any other, non-nested taxa, such as, for example, the genus Rattus and the phylum Arthropoda, and that taxonomic surrogacy lacks justification. These problems are also illustrated with data of polychaetous annelid worms from a broad-scale study of benthic biodiversity and species distributions in the Irish Sea. A recent consensus phylogeny for polychaetes is used to provide three different family-level classifications of polychaetes. We use families as a surrogate for species, and present Shannon–Wiener diversity indices for the different sites and the three different classifications, showing how the diversity measures rely on subjective rank allocations.Y. Bertrand, F. Pleijel and G. W. Rous

Rapid exome sequencing as a first-tier test in neonates with suspected genetic disorder:results of a prospective multicenter clinical utility study in the Netherlands

The introduction of rapid exome sequencing (rES) for critically ill neonates admitted to the neonatal intensive care unit has made it possible to impact clinical decision-making. Unbiased prospective studies to quantify the impact of rES over routine genetic testing are, however, scarce. We performed a clinical utility study to compare rES to conventional genetic diagnostic workup for critically ill neonates with suspected genetic disorders. In a multicenter prospective parallel cohort study involving five Dutch NICUs, we performed rES in parallel to routine genetic testing for 60 neonates with a suspected genetic disorder and monitored diagnostic yield and the time to diagnosis. To assess the economic impact of rES, healthcare resource use was collected for all neonates. rES detected more conclusive genetic diagnoses than routine genetic testing (20% vs. 10%, respectively), in a significantly shorter time to diagnosis (15 days (95% CI 10–20) vs. 59 days (95% CI 23–98, p &lt; 0.001)). Moreover, rES reduced genetic diagnostic costs by 1.5% (€85 per neonate). Conclusion: Our findings demonstrate the clinical utility of rES for critically ill neonates based on increased diagnostic yield, shorter time to diagnosis, and net healthcare savings. Our observations warrant the widespread implementation of rES as first-tier genetic test in critically ill neonates with disorders of suspected genetic origin.What is Known:• Rapid exome sequencing (rES) enables diagnosing rare genetic disorders in a fast and reliable manner, but retrospective studies with neonates admitted to the neonatal intensive care unit (NICU) indicated that genetic disorders are likely underdiagnosed as rES is not routinely used.• Scenario modeling for implementation of rES for neonates with presumed genetic disorders indicated an expected increase in costs associated with genetic testing.What is New:• This unique prospective national clinical utility study of rES in a NICU setting shows that rES obtained more and faster diagnoses than conventional genetic tests.• Implementation of rES as replacement for all other genetic tests does not increase healthcare costs but in fact leads to a reduction in healthcare costs.</p