Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in imaginary time independently from the first, and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality, and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.Comment: 11 page

Analysis of clogging in constructed wetlands using magnetic resonance

In this work we demonstrate the potential of permanent magnet based magnetic resonance sensors to monitor and assess the extent of pore clogging in water filtration systems. The performance of the sensor was tested on artificially clogged gravel substrates and on gravel bed samples from constructed wetlands used to treat wastewater. Data indicate that the spin lattice relaxation time is linearly related to the hydraulic conductivity in such systems. In addition, within biologically active filters we demonstrate the ability to determine the relative ratio of biomass to abiotic solids, a measurement which is not possible using alternative techniques

In Vivo Airway Surface Liquid Cl− Analysis with Solid-State Electrodes

The pathogenesis of cystic fibrosis (CF) airways disease remains controversial. Hypotheses that link mutations in CFTR and defects in ion transport to CF lung disease predict that alterations in airway surface liquid (ASL) isotonic volume, or ion composition, are critically important. ASL [Cl−] is pivotal in discriminating between these hypotheses, but there is no consensus on this value given the difficulty in measuring [Cl−] in the “thin” ASL (∼30 μm) in vivo. Consequently, a miniaturized solid-state electrode with a shallow depth of immersion was constructed to measure ASL [Cl−] in vivo. In initial experiments, the electrode measured [Cl−] in physiologic salt solutions, small volume (7.6 μl) test solutions, and in in vitro cell culture models, with ≥93% accuracy. Based on discrepancies in reported values and/or absence of data, ASL Cl− measurements were made in the following airway regions and species. First, ASL [Cl−] was measured in normal human nasal cavity and averaged 117.3 ± 11.2 mM (n = 6). Second, ASL [Cl−] measured in large airway (tracheobronchial) regions were as follows: rabbit trachea and bronchus = 114.3 ± 1.8 mM; (n = 6) and 126.9 ± 1.7 mM; (n = 3), respectively; mouse trachea = 112.8 ± 4.2 mM (n = 13); and monkey bronchus = 112.3 ± 10.9 mM (n = 3). Third, Cl− measurements were made in small (1–2 mm) diameter airways of the rabbit (108.3 ± 7.1 mM, n = 5) and monkey (128.5 ± 6.8 mM, n = 3). The measured [Cl−], in excess of 100 mM throughout all airway regions tested in multiple species, is consistent with the isotonic volume hypothesis to describe ASL physiology

Results Following Three Modalities of Periodontal Therapy

Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/141627/1/jper0522.pd

Longitudinal Study of Periodontal Therapy

Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/142010/1/jper0066.pd

Fitness, fatness and active school commuting among Liverpool schoolchildren

This study investigated differences in health outcomes between active and passive school commuters, and examined associations between parent perceptions of the neighborhood environment and active school commuting (ASC). One hundred-ninety-four children (107 girls), aged 9–10 years from ten primary schools in Liverpool, England, participated in this cross-sectional study. Measures of stature, body mass, waist circumference and cardiorespiratory fitness (CRF) were taken. School commute mode (active/passive) was self-reported and parents completed the neighborhood environment walkability scale for youth. Fifty-three percent of children commuted to school actively. Schoolchildren who lived in more deprived neighborhoods perceived by parents as being highly connected, unaesthetic and having mixed land-use were more likely to commute to school actively (p < 0.05). These children were at greatest risk of being obese and aerobically unfit(p < 0.01). Our results suggest that deprivation may explain the counterintuitive relationship between obesity, CRF and ASC in Liverpool schoolchildren. These findings encourage researchers and policy makers to be equally mindful of the social determinants of health when advocating behavioral and environmental health interventions. Further research exploring contextual factors to ASC, and examining the concurrent effect of ASC and diet on weight status by deprivation is needed

Lack of Correlation Between Pulmonary Disease and Cystic Fibrosis Transmembrane Conductance Regulator Dysfunction in Cystic Fibrosis: A Case Report

Introduction: Mutations in both alleles of the cystic fibrosis transmembrane conductance regulator gene result in the disease cystic fibrosis, which usually manifests as chronic sinopulmonary disease, pancreatic insufficiency, elevated sodium chloride loss in sweat, infertility among men due to agenesis of the vas deferens and other symptoms including liver disease. Case presentation: We describe a pair of African-American brothers, aged 21 and 27, with cystic fibrosis. They were homozygous for a rare frameshift mutation in the cystic fibrosis transmembrane conductance regulator 3791delC, which would be expected to cause significant morbidity. Although 80% of cystic fibrosis patients are colonized with Pseudomonas aeruginosa by eight years of age, the older brother had no serum opsonic antibody titer to P. aeruginosa by age 13 and therefore would have failed to mount an effective antibody response to the alginate (mucoid polysaccharide) capsule of P. aeruginosa. He was not colonized with P. aeruginosa until 24 years of age. Similarly, the younger brother was not colonized with P. aeruginosa until age 20 and had no significant lung disease. Conclusion: Despite a prevailing idea in cystic fibrosis research that the amount of functional cystic fibrosis transmembrane conductance regulator predicts clinical status, our results indicated that respiratory disease severity in cystic fibrosis exhibits phenotypic heterogeneity. If this heterogeneity is, in part, genetic, it is most likely derived from genes outside the cystic fibrosis transmembrane conductance regulator locus

Radiographs in Clinical Periodontal Trials

Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/141530/1/jper0381.pd

Ratification vote on taxonomic proposals to the International Committee on Taxonomy of Viruses (2016)

This article lists the changes to virus taxonomy approved and ratified by the International Committee on Taxonomy of Viruses (ICTV) in April 2016. Changes to virus taxonomy (the Universal Scheme of Virus Classification of the International Committee on Taxonomy of Viruses [ICTV]) now take place annually and are the result of a multi-stage process. In accordance with the ICTV Statutes (http://​www.​ictvonline.​org/​statutes.​asp), proposals submitted to the ICTV Executive Committee (EC) undergo a review process that involves input from the ICTV Study Groups (SGs) and Subcommittees (SCs), other interested virologists, and the EC. After final approval by the EC, proposals are then presented for ratification to the full ICTV membership by publication on an ICTV web site (http://​www.​ictvonline.​org/​) followed by an electronic vote. The latest set of proposals approved by the EC was made available on the ICTV website by January 2016 (https://​talk.​ictvonline.​org/​files/​proposals/​). A list of these proposals was then emailed on 28 March 2016 to the 148 members of ICTV, namely the EC Members, Life Members, ICTV Subcommittee Members (including the SG chairs) and ICTV National Representatives. Members were then requested to vote on whether to ratify the taxonomic proposals (voting closed on 29 April 2016)