Should We Use the IMPACT-Model for the Outcome Prognostication of TBI Patients? A Qualitative Study Assessing Physicians\u27 Perceptions

Introduction. Shared Decision-Making may facilitate information exchange, deliberation, and effective decision-making, but no decision aids currently exist for difficult decisions in neurocritical care patients. The International Patient Decision Aid Standards, a framework for the creation of high-quality decision aids (DA), recommends the presentation of numeric outcome and risk estimates. Efforts are underway to create a goals-of-care DA in critically-ill traumatic brain injury (ciTBI) patients. To inform its content, we examined physicians\u27 perceptions, and use of the IMPACT-model, the most widely validated ciTBI outcome model, and explored physicians\u27 preferences for communicating prognostic information towards families. Methods. We conducted a qualitative study using semi-structured interviews in 20 attending physicians (neurosurgery,neurocritical care,trauma,palliative care) at 7 U.S. academic medical centers. We used performed qualitative content analysis of transcribed interviews to identify major themes. Results. Only 12 physicians (60%) expressed awareness of the IMPACT-model; two stated that they barely knew the model. Seven physicians indicated using the model at least some of the time in clinical practice, although none used it exclusively to derive a patient\u27s prognosis. Four major themes emerged: the IMPACT-model is intended for research but should not be applied to individual patients; mistrust in the IMPACT-model derivation data; the IMPACT-model is helpful in reducing prognostic variability among physicians; concern that statistical models may mislead families about a patient\u27s prognosis. Discussion: Our study identified significant variability of the awareness, perception, and use of the IMPACT-model among physicians. While many physicians prefer to avoid conveying numeric prognostic estimates with families using the IMPACT-model, several physicians thought that they ground them and reduce prognostic variability among physicians. These findings may factor into the creation and implementation of future ciTBI-related DAs

Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction

While it is empirically accepted that the fixed-node diffusion Monte-Carlo (FN-DMC) depends only weakly on the size of the one-particle basis sets used to expand its guiding functions, limits of this observation are not settled yet. Our recent work indicates that under the FN error cancellation conditions, augmented triple zeta basis sets are sufficient to achieve a benchmark level of 0.1 kcal/mol in a number of small noncovalent complexes. Here we report on a possibility of truncation of the one-particle basis sets used in FN-DMC guiding functions that has no visible effect on the accuracy of the production FN-DMC energy differences. The proposed scheme leads to no significant increase in the local energy variance, indicating that the total CPU cost of large-scale benchmark noncovalent interaction energy FN-DMC calculations may be reduced.Comment: ACS book chapter, accepte

Diffraction of complex molecules by structures made of light

We demonstrate that structures made of light can be used to coherently control the motion of complex molecules. In particular, we show diffraction of the fullerenes C60 and C70 at a thin grating based on a standing light wave. We prove experimentally that the principles of this effect, well known from atom optics, can be successfully extended to massive and large molecules which are internally in a thermodynamic mixed state and which do not exhibit narrow optical resonances. Our results will be important for the observation of quantum interference with even larger and more complex objects.Comment: 4 pages, 3 figure

Quantum Monte Carlo calculation of Compton profiles of solid lithium

Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion correlation effects on the momentum distribution of lithium. We compute the correlation correction to the valence Compton profiles obtained within Kohn-Sham density functional theory in the local density approximation and determine that electronic correlation does not account for the discrepancy with the experimental results. Our calculations lead do different conclusions than recent GW studies and indicate that other effects (thermal disorder, core-valence separation etc.) must be invoked to explain the discrepancy with experiments.Comment: submitted to Phys. Rev.

Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations

A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the 1-particle basis set limit, and a combination of the CCSD(T), CCSDT, and full CI electron correlation methods. Scalar relativistic and spin-orbit coupling effects were taken into account. On average, the best ab initio results agree to better than 0.001 eV with the most recent experimental results. Correcting for imperfections in the CCSD(T) method improves the mean absolute error by an order of magnitude, while for accurate results on the second-row atoms inclusion of relativistic corrections is essential. The latter are significantly overestimated at the SCF level; for accurate spin-orbit splitting constants of second-row atoms inclusion of (2s,2p) correlation is essential. In the DFT calculations it is found that results for the 1st-row atoms are very sensitive to the exchange functional, while those for second-row atoms are rather more sensitive to the correlation functional. While the LYP correlation functional works best for first-row atoms, its PW91 counterpart appears to be preferable for second-row atoms. Among ``pure DFT'' (nonhybrid) functionals, G96PW91 (Gill 1996 exchange combined with Perdew-Wang 1991 correlation) puts in the best overall performance. The best results overall are obtained with the 1-parameter hybrid modified Perdew-Wang (mPW1) exchange functionals of Adamo and Barone [J. Chem. Phys. {\bf 108}, 664 (1998)], with mPW1LYP yielding the best results for first-row, and mPW1PW91 for second-row atoms. Indications exist that a hybrid of the type $a$ mPW1LYP + $(1-a)$ mPW1PW91 yields better results than either of the constituent functionals.Comment: Phys. Rev. A, in press (revised version, review of issues concerning DFT and electron affinities added

A Constrained Path Monte Carlo Method for Fermion Ground States

We describe and discuss a recently proposed quantum Monte Carlo algorithm to compute the ground-state properties of various systems of interacting fermions. In this method, the ground state is projected from an initial wave function by a branching random walk in an over-complete basis of Slater determinants. By constraining the determinants according to a trial wave function $|\psi_T\rangle$, we remove the exponential decay of signal-to-noise ratio characteristic of the sign problem. The method is variational and is exact if $|\psi_T\rangle$ is exact. We illustrate the method by describing in detail its implementation for the two-dimensional one-band Hubbard model. We show results for lattice sizes up to $16\times 16$ and for various electron fillings and interaction strengths. Besides highly accurate estimates of the ground-state energy, we find that the method also yields reliable estimates of other ground-state observables, such as superconducting pairing correlation functions. We conclude by discussing possible extensions of the algorithm.Comment: 29 pages, RevTex, 3 figures included; submitted to Phys. Rev.

Talbot Oscillations and Periodic Focusing in a One-Dimensional Condensate

An exact theory for the density of a one-dimensional Bose-Einstein condensate with hard core particle interactions is developed in second quantization and applied to the scattering of the condensate by a spatially periodic impulse potential. The boson problem is mapped onto a system of free fermions obeying the Pauli exclusion principle to facilitate the calculation. The density exhibits a spatial focusing of the probability density as well as a periodic self-imaging in time, or Talbot effect. Furthermore, the transition from single particle to many body effects can be measured by observing the decay of the modulated condensate density pattern in time. The connection of these results to classical and atom optical phase gratings is made explicit

Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals

We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple Gaussian form. The Gaussian exponents are optimized by directly minimizing the diffusion quantum Monte Carlo energy. We have carefully investigated and sought to minimize the potential biases in our Monte Carlo results. We conclude that the uniform electron gas undergoes a transition from a ferromagnetic fluid to a body-centered-cubic Wigner crystal at r_s=106+/-1. The diffusion quantum Monte Carlo results are compared with those from Hartree-Fock and Hartree theory in order to understand the role played by exchange and correlation in Wigner crystals. We also study "floating" Wigner crystals and give results for their pair-correlation functions

The CT20 peptide causes detachment and death of metastatic breast cancer cells by promoting mitochondrial aggregation and cytoskeletal disruption

Metastasis accounts for most deaths from breast cancer, driving the need for new therapeutics that can impede disease progression. Rationally designed peptides that take advantage of cancer-specific differences in cellular physiology are an emerging technology that offer promise as a treatment for metastatic breast cancer. We developed CT20p, a hydrophobic peptide based on the C terminus of Bax that exhibits similarities with antimicrobial peptides, and previously reported that CT20p has unique cytotoxic actions independent of full-length Bax. In this study, we identified the intracellular actions of CT20p which precede cancer cell-specific detachment and death. Previously, we found that CT20p migrated in the heavy membrane fractions of cancer cell lysates. Here, using MDA-MB-231 breast cancer cells, we demonstrated that CT20p localizes to the mitochondria, leading to fusion-like aggregation and mitochondrial membrane hyperpolarization. As a result, the distribution and movement of mitochondria in CT20p-treated MDA-MB-231 cells was markedly impaired, particularly in cell protrusions. In contrast, CT20p did not associate with the mitochondria of normal breast epithelial MCF-10A cells, causing little change in the mitochondrial membrane potential, morphology or localization. In MDA-MB-231 cells, CT20p triggered cell detachment that was preceded by decreased levels of alpha 5 beta 1 integrins and reduced F-actin polymerization. Using folate-targeted nanoparticles to encapsulate and deliver CT20p to murine tumors, we achieved significant tumor regression within days of peptide treatment. These results suggest that CT20p has application in the treatment of metastatic disease as a cancer-specific therapeutic peptide that perturbs mitochondrial morphology and movement ultimately culminating in disruption of the actin cytoskeleton, cell detachment, and loss of cell viability

On the role of goal relevance in emotional attention: Disgust evokes early attention to cleanliness

Prior evidence has shown that aversive emotional states are characterised by an attentional bias towards aversive events. The present study investigated whether aversive emotions also bias attention towards stimuli that represent means by which the emotion can be alleviated. We induced disgust by having participants touch fake disgusting objects. Participants in the control condition touched nondisgusting objects. The results of a subsequent dot-probe task revealed that attention was oriented to disgusting pictures irrespective of condition. However, participants in the disgust condition also oriented towards pictures representing cleanliness. These findings suggest that the deployment of attention in aversive emotional states is not purely stimulus driven but is also guided by the goal to alleviate this emotional state