Revised Born-Oppenheimer approach and a multielectron reprojection method for inelastic collisions

The quantum reprojection method within the standard adiabatic Born-Oppenheimer approach is derived for multielectron collision systems. The method takes nonvanishing asymptotic nonadiabatic couplings into account and distinguishes asymptotic currents in molecular state and in atomic state channels, leading to physically consistent and reliable results. The method is demonstrated for the example of low-energy inelastic Li+Na collisions, for which the conventional application of the standard adiabatic Born-Oppenheimer approach fails and leads to paradoxes such as infinite inelastic cross sections

Patient-Specific Injury Metrics Predict Early Biomarker Response in Multiply Injured Patients

poster abstractIntroduction: It is important to identify multiply injured patients (MIPs) that can tolerate high-magnitude procedures and those at risk for complications. Determining how injury leads to immunologic dysfunction could identify MIPs at risk for complications. We explored a new precision medicine approach in which we determined how patientspecific injury metrics corresponded to changes in cytokines in a prospective cohort of MIPs. Methods: This was a prospective observational cohort of 40 MIPs, 18-55 yo, admitted to surgical ICU having had full axial CTs done at admission. Mechanical tissue damage was quantified by calculating volumetric measures of injuries from CT scans into the Tissue Damage Volume score (TDV). Ischemic tissue damage was calculated by calculation of all abnormal Shock Volumes (SV) (heart rate/systolic blood pressure > 0.9) in the first 24hr after injury. TIMS was calculated by combining mechanical and ischemic tissue damage: TIMS = TDV+5*SV. Linear regression was performed between TIMS and 21 cytokines including interleukin (IL)-6; IL-8; IL-10; IL-1RA; IL-2RA; MCP-1 drawn at 0hr, 8hr, and 24hr after injury. Linear regression was also performed between the cytokines, Injury Severity Score (ISS) and minimum pH (day 1). Results: Mean and median ISS was 29 (range 9 – 66). Minimum pH demonstrated best correspondence to cytokine levels measured 0hr and 8hr after injury. TIMS demonstrated the best correspondence to cytokine levels 24hr after injury. ISS demonstrated minimal predictive value of cytokines at any timepoint. Discussion: A precision medicine approach using a patient-specific quantity of injury predicted trauma-associated changes in circulating cytokines at 0hr, 8 hr, and 24 hr after surgery. This corresponds favorably with timing of orthopaedic surgical decisions regarding staged fracture interventions. While clinical significance of these findings is unknown, computational data analyses of temporal cytokine changes have been shown to be predictive of adverse outcomes after injury

THE PATIENT-SPECIFIC INJURY SCORE: PRECISION MEDICINE IN TRAUMA PATIENTS PREDICTS ORGAN DYSFUNCTION AND OUTCOMES

poster abstractIntroduction: Current injury scoring systems in polytraumatized patients are limited at predicting patient outcomes. We present a novel method that quantifies mechanical tissue damage and cumulative hypoperfusion using a precision medicine approach. We hypothesized that a Patient-Specific Injury score formulated from individualized injury indices would stratify patient risk for developing organ dysfunction after injury. We compared correspondence between PSI and the Injury Severity Score with outcomes of organ dysfunction and MOF. Methods: Fifty Multiply-injured-patients (MIPs) were studied. Tissue Damage Volume scores were measured from admission pan-axial CT scans using purpose-designed post-processing software to quantify volumetric magnitude and distribution of injuries. Ischemic injury was quantified using Shock Volumes. SV is a time-magnitude integration of shock index. Values above 0.9 were measured in the 24-hours after injury. Metabolic response was quantified by subtracting the lowest first 24 hr pH from 7.40. PSI combines these indices into the formula: PSI=[0.2TDV+SV]*MR. Correspondence coefficients from regression modeling between PSI and organ dysfunction, measured by the Marshall Multiple Organ Dysfunction score averaged from days 2-5 post-injury, were compared to similar regression models of ISS vs. day 2-5 MOD-scores. We compared PSI and ISS in patients that did or did not develop MOF. Results: PSI demonstrated better correlation to organ dysfunction (r2=0.576) in comparison to ISS (r2=0.393) using the MOD-score on days 2-5. Mean PSI increased 3.4x(58.5vs.17.0;p<0.02) and ISS scores increased 1.4x(39.0vs.28.0;p=0.10) in patients that developed MOF versus those that did not. Conclusions: This study shows that a precision medicine approach that integrates patient-specific indices of mechanical tissue damage, ischemic tissue injury, and metabolic response better corresponds to phenotypic changes including organ dysfunction and MOF compared to ISS in MIPs. The PSI-score can be calculated within 24 hours of injury, making it useful for stratifying risk and predicting the magnitude of organ dysfunction to anticipate

The dependence of nonadiabatic couplings on the origin of electron coordinates

It is shown both analytically and numerically for a number of examples that both radial and rotational nonadiabatic couplings within the standard adiabatic approach depend on the origin of the light-particle coordinates and the ambiguity in the nonadiabatic couplings does not lead to ambiguity in the coupled channel equations. The examples considered are the nH, nD, npμ−npμ− quasimolecules, for which the nonadiabatic couplings can be calculated analytically, and the HeH molecule, for which ab initio calculations are carried out. Analytical formulas for couplings calculated with the shifted origin are derived. The coupled equations take their simplest form in Jacobi coordinates for which many nonadiabatic couplings are nonzero, even for such noninteracting systems as nH, nD, and npμ−.npμ−. These couplings are a fundamental feature of the adiabatic approach.Physic

Zebrafish behavioural profiling identifies GABA and serotonin receptor ligands related to sedation and paradoxical excitation.

Anesthetics are generally associated with sedation, but some anesthetics can also increase brain and motor activity-a phenomenon known as paradoxical excitation. Previous studies have identified GABAA receptors as the primary targets of most anesthetic drugs, but how these compounds produce paradoxical excitation is poorly understood. To identify and understand such compounds, we applied a behavior-based drug profiling approach. Here, we show that a subset of central nervous system depressants cause paradoxical excitation in zebrafish. Using this behavior as a readout, we screened thousands of compounds and identified dozens of hits that caused paradoxical excitation. Many hit compounds modulated human GABAA receptors, while others appeared to modulate different neuronal targets, including the human serotonin-6 receptor. Ligands at these receptors generally decreased neuronal activity, but paradoxically increased activity in the caudal hindbrain. Together, these studies identify ligands, targets, and neurons affecting sedation and paradoxical excitation in vivo in zebrafish

Exposure-age constraints on the extent, timing and rate of retreat of the last Irish Sea ice stream

We report 23 cosmogenic isotope exposure ages (10Be and 36Cl) relating to the maximum extent and deglaciation chronology of the Irish Sea Ice Stream (ISIS), which drained the SW sector of the last British-Irish Ice Sheet. These show that the ISIS failed to reach the Preseli Hills of North Pembrokeshire yet extended southwards to impinge on northern Isles of Scilly (50°N) during the last glacial maximum. Four samples from western Anglesey demonstrate deglaciation of the southern Irish Sea Basin by c. 20-18 ka, and two from the Llŷn Peninsula in northwest Wales, if valid, suggest deglaciation by c. 23-22 ka followed by gradual oscillatory northwards retreat of the ice margin for over 3000 years. An alternative interpretation of our data suggests that ice reached Scilly as late as 22-21 ka then retreated 450 km northwards within the following three millennia, possibly in response to sea level rise and/or intrinsic reorganisation within the last British-Irish Ice Sheet. Samples from upland source areas of the ISIS in NW England and SW Scotland produced exposure ages ≤14.3 ka, suggesting possible persistence of ice in such areas into the Lateglacial Interstade of 14.7-12.9 ka

Dairy intakes in older Irish adults and effects on vitamin micronutrient status: Data from the TUDA study

Consumption of dairy products has been associated with positive health outcomes including a lower risk of hypertension, improved bone health and a reduction in the risk of type 2 diabetes. The suggested dairy intake for health in older adults is three servings per day but recent analysis of the NHANES data for older adults reported 98% were not meeting these recommendations. No studies have investigated the consequences of such declines in the dairy intakes of Irish older adults and the subsequent effects on vitamin micronutrient status