DREIDING: A generic force field for molecular simulations

We report the parameters for a new generic force field, DREIDING, that we find useful for predicting structures and dynamics of organic, biological, and main-group inorganic molecules. The philosophy in DREIDING is to use general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants and geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms. Thus all bond distances are derived from atomic radii, and there is only one force constant each for bonds, angles, and inversions and only six different values for torsional barriers. Parameters are defined for all possible combinations of atoms and new atoms can be added to the force field rather simply. This paper reports the parameters for the "nonmetallic" main-group elements (B, C, N, 0, F columns for the C, Si, Ge, and Sn rows) plus H and a few metals (Na, Ca, Zn, Fe). The accuracy of the DREIDING force field is tested by comparing with (i) 76 accurately determined crystal structures of organic compounds involving H, C, N, 0, F, P, S, CI, and Br, (ii) rotational barriers of a number of molecules, and (iii) relative conformational energies and barriers of a number of molecules. We find excellent results for these systems

Ready, steady, learn: school readiness and children’s voices in English early childhood settings

Internationally, school readiness is increasingly the rationale for early childhood education and care. This is the case in England, yet the statutory English Early Years Foundation Stage framework for children 0-5 years also requires practitioners to listen to children’s voices: discourse indicates dissonance between school readiness and listening to children’s voices so this paper discusses an intrinsic case study that investigated beliefs and practices of 25 practitioners in the English midlands regarding school readiness and listening to children’s voices. In survey responses and semi-structured interviews, practitioners indicated they listen to – and act on – children’s voices but are confused about school readiness; their beliefs and practices align more strongly with social pedagogy than pre-primary schoolification. Findings carry messages for policymakers regarding the need for coherent policy concerning the purpose of early childhood education and care, with practitioner training and a framework aligned fully with that policy. A larger study is indicated

Cow-Calf Producers’ Willingness to Pay for Bulls Resistant to Horn Flies (Diptera: Muscidae)

Horn flies (Haematobia irritans (L.)) have long posed animal health and welfare concerns. Economic losses to the cattle and dairy industries from their blood-feeding behavior include decreased weight gain, loss in milk productivity, and transmission of bacteria causing mastitis in cattle. Horn fly management strategies are labor intensive and can become ineffective due to the horn fly’s ability to develop insecticide resistance. Research indicates that for some cattle herds, genetically similar animals consistently have fewer flies suggesting those animals are horn fly resistant (HFR) and that the trait is heritable; however, it is currently unknown if cattle producers value this trait. Tennessee and Texas cow-calf producers were surveyed to estimate their willingness to pay for HFR bulls and to identify the factors affecting their decision to adopt a HFR bull in their herds. Results indicate that Tennessee and Texas cow-calf producers were willing to pay a premium of 51% and 59% above the base price, respectively, for a HFR bull with the intent to control horn flies within their herd. Producer perceptions of horn fly intensities and the HFR trait, along with their pest management practices, were factors that affected Tennessee and Texas producer willingness to adopt a HFR bull. In Texas, demographics of the producers and their farms also had a role. Knowing producers are willing to pay a premium for the HFR bull indicates that producers value the HFR trait and warrants additional research on the development, implementation, and assessment of the trait

Particulate methane monooxygenase contains only mononuclear copper centers

Bacteria that oxidize methane to methanol are central to mitigating emissions of methane, a potent greenhouse gas. The nature of the copper active site in the primary metabolic enzyme of these bacteria, particulate methane monooxygenase (pMMO), has been controversial owing to seemingly contradictory biochemical, spectroscopic, and crystallographic results. We present biochemical and electron paramagnetic resonance spectroscopic characterization most consistent with two monocopper sites within pMMO: one in the soluble PmoB subunit at the previously assigned active site (CuB) and one ~2 nanometers away in the membrane-bound PmoC subunit (CuC). On the basis of these results, we propose that a monocopper site is able to catalyze methane oxidation in pMMO