Evaluating parameterization protocols for hydration free energy calculations with the AMOEBA polarizable force field

Hydration free energy (HFE) calculations are often used to assess the performance of biomolecular force fields and the quality of assigned parameters. The AMOEBA polarizable force field moves beyond traditional pairwise additive models of electrostatics and may be expected to improve upon predictions of thermodynamic quantities such as HFEs over and above fixed point charge models. The recent SAMPL4 challenge evaluated the AMOEBA polarizable force field in this regard, but showed substantially worse results than those using the fixed point charge GAFF model. Starting with a set of automatically generated AMOEBA parameters for the SAMPL4 dataset, we evaluate the cumulative effects of a series of incremental improvements in parameterization protocol, including both solute and solvent model changes. Ultimately the optimized AMOEBA parameters give a set of results that are not statistically significantly different from those of GAFF in terms of signed and unsigned error metrics. This allows us to propose a number of guidelines for new molecule parameter derivation with AMOEBA, which we expect to have benefits for a range of biomolecular simulation applications such as protein ligand binding studie

Inference of heating properties from "hot" non-flaring plasmas in active region cores. I. Single nanoflares

The properties that are expected of “hot” non-flaring plasmas due to nanoflare heating in active regions are investigated using hydrodynamic modeling tools, including a two-fluid development of the Enthalpy Based Thermal Evolution of Loops code. Here we study a single nanoflare and show that while simple models predict an emission measure distribution extending well above 10 MK, which is consistent with cooling by thermal conduction, many other effects are likely to limit the existence and detectability of such plasmas. These include: differential heating between electrons and ions, ionization non-equilibrium, and for short nanoflares, the time taken for the coronal density to increase. The most useful temperature range to look for this plasma, often called the “smoking gun” of nanoflare heating, lies between 10 6.6 and 10 7 K. Signatures of the actual heating may be detectable in some instances.Publisher PDFPeer reviewe

Sexual Harassment Issues Among Dental Hygienists

Purpose: The #MeToo movement has increased awareness of sexual harassment in the workplace and its detrimental effects on the work environment. The purpose of this study was to determine the prevalence of sexual harassment in a convenience sample of dental hygienists in the state of Virginia (VA). Methods: A cross-sectional research design was used to determine the experiences of VA dental hygienists with sexual harassment in the workplace occurring over the previous twenty-four months. The revised Sexual Experiences Questionnaire (SEQ-W) measured three constructs: gender harassment, unwanted sexual attention, and sexual coercion and was administered electronically to a convenience sample of 238 dental hygienists attending a continuing education conference. Chi-square was used to determine significant associations between survey scores and demographics. Results: A total of 161 dental hygienists completed the survey (n=161) for a response rate of 68%. A little more than one-quarter of the respondents (27%) reported at least one experience of sexual harassment in the previous 24 months. Of the three constructs measured, 27.3% of participants reported gender harassment, 18.6% unwanted sexual attention, and 6.8% sexual coercion. The most commonly reported items were being told offensive sexual jokes or stories (21%) and hearing someone make crude and offensive sexual remarks (18%). A definition of sexual harassment was provided and participants were asked, During your career as a dental hygienist, have you experienced sexual harassment? to which 24.2% (n=39) responded yes. Conclusion: Sexual harassment is a contemporary problem in dental hygiene employment settings in the state of Virginia. Effective training and policies in sexual harassment is needed to prevent these behaviors from occurring in the workplace

Dental Hygiene Students\u27 Matching Accuracy When Comparing Antemortem Dental Radiographs and Oral Photographs to Simulated Postmortem WinID3\u3csup\u3e®\u3c/sup\u3e Odontograms

Matching dental antemortem (AM) and postmortem (PM) data for human identification is especially challenging when the workforce is limited. Dental hygienists have served mass fatality incidents (MFIs) due to dental-related expertise. However, forensics within dental hygiene education and research on transferable skills is limited. This qualitative balance design study assessed senior dental hygiene students\u27 match accuracy of simulated cases varying in dental identifiers based on AM full mouth series (FMS) radiographs and oral photographs to PM WinID3® odontograms to demonstrate possible disaster victim identification (DVI) transferable skills gained during formal education. A convenience sample of senior dental hygiene students (n = 31) was presented information on WinID3® interpretation, then presented with 5 mismatched cases and asked to visually interpret each to make 10 total matches; five based on AM FMS with simulated PM WinID3® odontograms and five based on AM photographs with PM WinID3® odontograms. Match accuracy scores ranged from 41.9% to 58.1% for cases with 1–10 identifiers, and 77.4% to 93.5% for cases with 11–40 identifiers. Accuracy when matching AM radiographs to PM odontograms versus AM photographs to PM odontograms was compared and revealed no statistical differences in match accuracy depending on image type (p = 0.388 to 1.000). Results of this pilot study suggests transferable match accuracy skills resulted from the participants\u27 dental hygiene formal education. These baseline skills with additional specialized training support the rationale for dental hygienists serving on DVI teams. More research is needed in education and practice when preparing dental hygienists for forensic-based service

Beam-Target Double-Spin Asymmetry A(LT) in Charged Pion Production from Deep Inelastic Scattering on a Transversely Polarized He-3 Target at 1.4 \u3c Q(2) \u3c 2.7 GeV2

We report the first measurement of the double-spin asymmetry A(LT) for charged pion electroproduction in semi-inclusive deep-inelastic electron scattering on a transversely polarized He-3 target. The kinematics focused on the valence quark region, 0.16 \u3c x \u3c 0.35 with 1.4 \u3c Q(2) \u3c 2.7 GeV2. The corresponding neutron A(LT) asymmetries were extracted from the measured He-3 asymmetries and proton over He-3 cross section ratios using the effective polarization approximation. These new data probe the transverse momentum dependent parton distribution function g(1T)(q) and therefore provide access to quark spin-orbit correlations. Our results indicate a positive azimuthal asymmetry for pi(-) production on He-3 and the neutron, while our pi(+) asymmetries are consistent with zero

Influence of biomass combustion emissions on the distribution of acidic trace gases over the southern Pacific basin during austral springtime

This paper describes the large-scale distributions of HNO3, HCOOH, and CH3COOH over the central and South Pacific basins during the Pacific Exploratory Mission-Tropics (PEM-Tropics) in austral springtime. Because of the remoteness of this region from continental areas, low part per trillion by volume (pptv) mixing ratios of acidic gases were anticipated to be pervasive over the South Pacific basin. However, at altitudes of 2–12 km over the South Pacific, air parcels were encountered frequently with significantly enhanced mixing ratios (up to 1200 pptv) of acidic gases. Most of these air parcels were centered in the 3–7 km altitude range and occurred within the 15°−65°S latitudinal band. The acidic gases exhibited an overall general correlation with CH3Cl, PAN, and O3, suggestive of photochemical and biomass burning sources. There was no correlation or trend of acidic gases with common industrial tracer compounds (e.g., C2Cl4 or CH3CCl3). The combustion emissions sampled over the South Pacific basin were relatively aged exhibiting C2H2/CO ratios in the range of 0.2–2.2 pptv/ppbv. The relationships between acidic gases and this ratio were similar to what was observed in aged air parcels (i.e., \u3e3–5 days since they were over a continental area) over the western North Pacific during the Pacific Exploratory Mission-West Phases A and B (PEM-West A and B). In the South Pacific marine boundary layer a median C2H2/CO ratio of 0.6 suggested that this region was generally not influenced by direct inputs of biomass combustion emissions. Here we observed the lowest mixing ratios of acidic gases, with median values of 14 pptv for HNO3, 19 pptv for HCOOH, and 18 pptv for CH3COOH. These values were coincident with low mixing ratios of NOx(\u3c10 pptv), CO (≈50 parts per billion by volume (ppbv)), O3 (\u3c 20 ppbv), and long-lived hydrocarbons (e.g., C2H6 \u3c300 pptv). Overall, the PEM-Tropics data suggest an important influence of aged biomass combustion emissions on the distributions of acidic gases over the South Pacific basin in austral springtime

Possible Jurassic age for part of Rakaia Terrane: implications for tectonic development of the Torlesse accretionary prism

Greywacke sandstone and argillite beds comprising Rakaia Terrane (Torlesse Complex) in mid Canterbury, South Island, New Zealand, are widely regarded as Late Triassic (Norian) in age based on the occurrence of Torlessia trace fossils, Monotis, and other taxa. This paleontological age assignment is tested using published 40Ar/39Ar mica and U-Pb zircon ages for these rocks and published and new zircon fission track (FT) ages. The youngest U-Pb zircon ages in the Rakaia Terrane rocks in mid Canterbury are Norian, whereas 10-20% of the 40Ar/39Ar muscovite ages are younger than Norian. Numerical modelling of these mica ages shows that they cannot have originated from partial thermal overprinting in the Torlesse prism if the thermal maximum was short-lived and early in the prism history (210-190 Ma), as commonly inferred for these rocks. The young component of mica ages could, however, be explained by extended residence (200-100 Ma) at 265-290deg.C in the prism. Early Jurassic (c. 189 Ma) zircon FT ages for sandstone beds from Arthur's Pass, the Rakaia valley, and the Hermitage (Mt Cook) are interpreted not to have experienced maximum temperatures above 210deg.C, and therefore cannot have been reduced as a result of partial annealing in the Torlesse prism. This is based on identification of a fossil Cretaceous, zircon FT, partial annealing zone in low-grade schists to the west, and the characteristics of the age data. The Early Jurassic zircon FT ages and the young component of 40Ar/39Ar mica ages are regarded therefore as detrital ages reflecting cooling in the source area, and constrain the maximum depositional age of parts of the Rakaia Terrane in mid Canterbury. The zircon FT data also show the initiation (c. 100 Ma) of marked and widespread Late Cretaceous cooling of Rakaia Terrane throughout Canterbury, which is attributed to uplift and erosion of inboard parts of the Torlesse prism due to continuing subduction accretion at its toe. The critical wedge concept is proposed as a new framework for investigating the development of the Torlesse Complex. The Rakaia Terrane may have formed the core of an accretionary wedge imbricated against the New Zealand margin during the Middle or Late Jurassic. Late Jurassic nonmarine sediments (e.g., Clent Hills Formation) accumulated upon the inner parts of the prism as it enlarged, emerged, and continued to be imbricated. Exhumation of Otago Schist from c. 135 Ma may mark the development of a balance (steady state) between sediments entering the prism at the toe and material exiting at the inboard margin. The enlargement of the area of exhumation to all of Canterbury from c. 100 Ma may reflect a dynamic response to widening of the prism through the accretion of Cretaceous sediments. The model of a dynamic critical wedge may help to explain the various expressions of the Rangitata Orogeny