Parametrization of the additive all-atom CHARMM force field for acyclic polyalcohols, acyclic carbohydrates, and inositol is conducted. Initial parameters were transferred from the alkanes and ...hexopyranose carbohydrates, with subsequent development and optimization of parameters unique to the molecules considered in this study. Using the model compounds acetone and acetaldehyde, nonbonded parameters for carbonyls were optimized targeting quantum mechanical interaction data for solute−water pairs and pure solvent thermodynamic data. Bond and angle parameters were adjusted by comparing optimized geometries to small molecule crystal survey data and by performing vibrational analyses on acetone, acetaldehyde, and glycerol. C−C−C−C, C−C−C−O, C−C−O−H, and O−C−C−O torsional parameters for polyol chains were fit to quantum mechanical dihedral potential-energy scans comprising over 1500 RIMP2/cc-pVTZ//MP2/6-31G(d) conformations using an automated Monte Carlo simulated annealing procedure. Comparison of computed condensed-phase data, including crystal lattice parameters and densities, NMR proton−proton couplings, densities, and diffusion coefficients of aqueous solutions, to experimental data validated the optimized parameters. Parameter development for these compounds proved particularly challenging because of the flexibility of the acyclic sugars and polyalcohols as well as the intramolecular hydrogen bonding between vicinal hydroxyls for all of the compounds. The newly optimized additive CHARMM force field parameters are anticipated to be of utility for atomic level of detail simulations of acyclic polyalcohols, acyclic carbohydrates, and inositol in solution.
Children with Autism often show difficulties in adapting to change. Previous studies of cortisol, a neurobiologic stress hormone reflecting hypothalamic–pituitary–adrenal (HPA) axis activity, in ...children with autism have demonstrated variable results. This study measured cortisol levels in children with and without Autism: (1) at rest; (2) in a novel environment; and (3) in response to a blood draw stressor. A significantly higher serum cortisol response was found in the group of children with autism. Analysis showed significantly higher peak cortisol levels and prolonged duration and recovery of cortisol elevation following the blood-stick stressor in children with autism. This study suggests increased reactivity of the HPA axis to stress and novel stimuli in children with autism.
ABSTRACT
Trimethoprim-sulfamethoxazole-induced aseptic meningitis (TSIAM) is a rare adverse reaction to a commonly prescribed antibiotic. We describe a case of severe TSIAM which resembled septic ...shock. A 30-year-old male with relapsed Hodgkin’s lymphoma 25 days status post autologous stem cell transplant presented to our clinic for evaluation of trimethoprim-sulfamethoxazole (TMP-SMX) hypersensitivity. After review of patient’s history and records, we had a low suspicion for a TMP-SMX adverse reaction and conducted an oral challenge to one 160 mg/800 mg tab of TMP-SMX. Four hours later, the patient developed vomiting, lightheadedness, and disorientation with progression to rigors, fever, tachycardia, and hypotension. He was admitted for fluid resuscitation and broad-spectrum antibiotic coverage for neutropenic fever and possible septic shock. A lumbar puncture performed due to complaints of headache, photophobia, and neck pain showed 375 white blood cells/µL with 73% neutrophil predominance, normal glucose (75 mg/dL), and elevated protein (101 mg/dL); additional cerebrospinal fluid (CSF) studies were negative for infectious etiologies. Fever and headache resolved by hospital day 4, at which time patient was discharged home. We believe this case represents TSIAM given the characteristic timing of symptom onset, CSF findings, and timing of symptom resolution without other clear etiology found on extensive infectious evaluation. It is important for allergists to recognize TSIAM, including its potential presentation as shock, in order to appropriately diagnose and counsel patients who seek evaluation for TMP-SMX adverse reactions.
People admitted to medium secure psychiatric care are recognised to still be at risk of experiencing adverse outcomes upon discharge. However, little is known about the outcomes of patients admitted ...more recently to medium secure care or the long-term outcomes of people many years after discharge. The aim of this study was to assess the mortality, conviction and readmission outcomes of a cohort of first admissions discharged from an English medium secure psychiatric unit between July 1983 and June 2013. Data on background characteristics were obtained from medical records. Outcome data were obtained from multiple sources for 843 patients discharged prior to the census date of 30 June 2013. The risk of death from both natural and unnatural causes was much higher than that of the general population. Of those patients that were discharged, 369 patients (43.8%) were convicted of an offence during the follow-up period, two-thirds of which were convicted within the first 5 years following discharge. Five hundred and ten patients (61.6%) were readmitted to psychiatric care. Patients discharged from medium secure care are at long-term risk of experiencing premature death, conviction and readmission to secure and non-secure psychiatric care.
We report on the first cross section measurements for charged current coherent pion production by neutrinos and antineutrinos on argon. These measurements are performed using the ArgoNeuT detector ...exposed to the NuMI beam at Fermilab. The cross sections are measured to be 2.6(-1.0)(+1.2)(stat)(-0.4)(+0.3)(syst)×10(-38) cm(2)/Ar for neutrinos at a mean energy of 9.6 GeV and 5.5(-2.1)(+2.6)(stat)(-0.7)(+0.6)(syst)×10(-39) cm(2)/Ar for antineutrinos at a mean energy of 3.6 GeV.
The NOvA simulation chain Aurisano, A; Backhouse, C; Hatcher, R ...
Journal of physics. Conference series,
12/2015, Letnik:
664, Številka:
7
Journal Article
Recenzirano
Odprti dostop
The NOνA experiment is a two-detector, long-baseline neutrino experiment operating in the recently upgraded NuMI muon neutrino beam. Simulating neutrino interactions and backgrounds requires many ...steps including: the simulation of the neutrino beam flux using FLUKA and the FLUGG interface; cosmic ray generation using CRY; neutrino interaction modeling using GENIE; and a simulation of the energy deposited in the detector using GEANT4. To shorten generation time, the modeling of detector-specific aspects, such as photon transport, detector and electronics noise, and readout electronics, employs custom, parameterized simulation applications. We will describe the NOνA simulation chain, and present details on the techniques used in modeling photon transport near the ends of cells, and in developing a novel data-driven noise simulation. Due to the high intensity of the NuMI beam, the Near Detector samples a high rate of muons originating in the surrounding rock. In addition, due to its location on the surface at Ash River, MN, the Far Detector collects a large rate (˜ 140 kHz) of cosmic muons. We will discuss the methods used in NOνA for overlaying rock muons and cosmic ray muons with simulated neutrino interactions and show how realistically the final simulation reproduces the preliminary NOνA data.
We report on measurements and modeling of FE HfZrO/SiO 2 Ferroelectric-Dielectric (FE-DE) FETs which indicate that phenomena attributed to Negative Capacitance can be explained by a delayed response ...of ferroelectric domain switching. No traversal of the stabilized negative capacitance branch is required. Modeling is used to correlate the hysteretic properties of the ferroelectric material to the measured transient and subthreshold slope (SS) behavior. It is found that steep SS can be understood as a transient phenomenon, present only when significant polarization changes occur. The technological implications of this finding are investigated, and it is found that NCFETs are most likely not suitable for high-performance CMOS logic, due to voltage, frequency, and voltage polarity limitations.
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