11 research outputs found

    Molecular Origin of the Vibrational Structure of Ice I<sub>h</sub>

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    An unambiguous assignment of the vibrational spectra of ice I<sub>h</sub> remains a matter of debate. This study demonstrates that an accurate representation of many-body interactions between water molecules, combined with an explicit treatment of nuclear quantum effects through many-body molecular dynamics (MB-MD), leads to a unified interpretation of the vibrational spectra of ice I<sub>h</sub> in terms of the structure and dynamics of the underlying hydrogen-bond network. All features of the infrared and Raman spectra in the OH stretching region can be unambiguously assigned by taking into account both the symmetry and the delocalized nature of the lattice vibrations as well as the local electrostatic environment experienced by each water molecule within the crystal. The high level of agreement with experiment raises prospects for predictive MB-MD simulations that, complementing analogous measurements, will provide molecular-level insights into fundamental processes taking place in bulk ice and on ice surfaces under different thermodynamic conditions

    Challenges, considerations, and approaches for developing a cost-effectiveness model for the adjuvant treatment of muscle-invasive urothelial carcinoma: with a spotlight on nivolumab versus placebo

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    To present alternative approaches related to both structural assumptions and data sources for the development of a decision analytic model for evaluating the cost-effectiveness of adjuvant nivolumab compared with surveillance in patients with high-risk muscle-invasive urothelial carcinoma (MIUC) after radical resection. Alternative approaches related to both structural assumptions and data sources are presented to address challenges and data gaps, as well as discussion of strengths and limitations of each approach. Specifically, challenges and considerations related to the following are presented: (1) selection of a modeling approach (partitioned survival model or state transition model) given the available evidence, (2) choice of health state structure (three- or four-state) to model disease progression and subsequent therapy, (3) modeling of outcomes from subsequent therapy using tunnel states to account for time-dependent transition probabilities or absorbing health states with one-off costs and outcomes applied, and (4) methods for modeling health-state transitions in a setting where treatment has curative intent and available survival data are immature. Multiple considerations must be taken into account when developing an economic model for new, emerging oncology treatments in early lines of therapy, all of which can affect the model’s overall ability to estimate (quality-adjusted) survival benefits over a lifetime horizon. This paper identifies a series of key structural and analytic considerations regarding modeling of nivolumab treatment in the adjuvant MIUC setting. Several alternative approaches with regard to structure and data have been included in a flexible cost-effectiveness model so the impact of the alternative approaches on model results can be explored. The impact of these alternative approaches on cost-effectiveness results are presented in a companion article. Our findings may also help inform the development of future models for other treatments and settings in early-stage cancer.</p

    A summary of experimental results.

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    <p>For each response variable, the bar represents the log response ratio where the conspecific neighbor (emitter) was experimentally wounded (W) versus unwounded (UW). A positive bar indicates that the response variable of the receiver plant was greater when the emitting plant was wounded than when it was unwounded; a negative bar indicates the converse. The effect of neighbor wounding is shown both related and unrelated pairs of each of the three plant species in this study. For example, in related pairs of <i>A. mollis</i>, wounding to a neighbor increased the leaf removal that a focal plant suffered compared to focal plants with unwounded neighbors. Palatability to a specialist herbivore (<i>Pieris</i>) could only be assessed for one plant species (<i>S. arvensis</i>) and was not tested (NT) for other plant species.</p

    For the crucifer <i>Sinapis arvensis</i>, the effect of neighbor-wounding and relatedness (maternal siblings or unrelated) on various measures of leaf palatability to a specialist herbivore (<i>Pieris</i>).

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    <p>The potted plant was exposed to a damaged or undamaged neighbor in the field for 2 days. At this point the plant was moved indoors, and a no-choice feeding trial with a neonate <i>Pieris</i> caterpillar was initiated. Graphs show a) the percent leaf area removed by <i>Pieris</i> (log-transformed), and b) <i>Pieris</i> caterpillar mass (log-transformed) at the end of the feeding trial. Bars indicate least square mean +/− SE.</p
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