Constraint-based, Single-point Approximate Kinetic Energy Functionals

We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics simulations. Suitability for realistic system simulations requires that the OF-KE functional yield accurate forces on the nuclei yet be relatively simple. We therefore require that the functionals be based on DFT constraints, local, dependent upon a small number of parameters fitted to a training set of limited size, and applicable beyond the scope of the training set. Our previous "modified conjoint" generalized-gradient-type functionals were constrained to producing a positive-definite Pauli potential. Though distinctly better than several published GGA-type functionals in that they gave semi-quantitative agreement with Born-Oppenheimer forces from full Kohn-Sham results, those modified conjoint functionals suffer from unphysical singularities at the nuclei. Here we show how to remove such singularities by introducing higher-order density derivatives. We give a simple illustration of such a functional used for the dissociation energy as a function of bond length for selected molecules.Comment: 16 pages, 9 figures, 2 tables, submitted to Phys. Rev.

A basin-wide Black Sea Mnemiopsis leidyi database

A specific marine biological data management tool, the Black Sea Mnemiopsis leidyi database system was created within the European Commission 6th framework Black Sea SCENE project for the Black Sea region and is now being supported by the Permanent Secretariat of the Black Sea Commission. The core team of scientists studying M. leidyi in the Black Sea was brought together and all their available M. leidyi data and metadata were loaded into the common database. This works on the Internet and has a simple user interface. It gives Black Sea scientists the option to load all their corresponding data on the database and to use it as an effective tool to work both with M. leidyi and, in future, with other gelatinous organisms’ data, including another invasive ctenophore Beroe ovata. All loaded metadata and historical data are available to the entire scientific community. More recent data are available to the team members and with some restrictions to other scientists.JRC.H.5-Land Resources Managemen

Searching for New Physics beyond the Standard Model in Electric Dipole Moment

This is a theoretical review of exploration of new physics beyond the Standard Model (SM) in electric dipole moment (EDM) in elementary particles, atoms, and molecule. EDM is a very important CP violating phenomenon and sensitive to new physics. Starting with the estimations of EDM of quarks-leptons in the SM, we explore the new signals beyond the SM. However, these works drive us to more wide fronteers where we serach fundamental physics using atoms and molecules and vice versa. Paramagnetic atoms and molecules have great enhancement factor on electron EDM. Diamagnetic atoms and molecules are very sensitive to nuclear P and T odd processes. Thus the EDM becomes the key word not only of New Physics but also of unprecedented fruitful collaboration among particle, atomic. molecular physics. This review intends to help such collaboration over the wide range of physicists.Comment: 95pages. References are added. Appendix K is revise

Implications of Placebo and Nocebo Effects for Clinical Practice: Expert Consensus

Background: Placebo and nocebo effects occur in clinical or laboratory medical contexts after administration of an inert treatment or as part of active treatments and are due to psychobiological mechanisms such as expectancies of the patient. Placebo and nocebo studies have evolved from predominantly methodological research into a far-reaching interdisciplinary field that is unravelling the neurobiological, behavioural and clinical underpinnings of these phenomena in a broad variety of medical conditions. As a consequence, there is an increasing demand from health professionals to develop expert recommendations about evidence-based and ethical use of placebo and nocebo effects for clinical practice. Methods: A survey and interdisciplinary expert meeting by invitation was organized as part of the 1st Society for Interdisciplinary Placebo Studies (SIPS) conference in 2017. Twenty-nine internationally recognized placebo researchers participated. Results: There was consensus that maximizing placebo effects and minimizing nocebo effects should lead to better treatment outcomes with fewer side effects. Experts particularly agreed on the importance of informing patients about placebo and nocebo effects and training health professionals in patient-clinician communication to maximize placebo and minimize nocebo effects. Conclusions: The current paper forms a first step towards developing evidence-based and ethical recommendations about the implications of placebo and nocebo research for medical practice, based on the current state of evidence and the consensus of experts. Future research might focus on how to implement these recommendations, including how to optimize conditions for educating patients about placebo and nocebo effects and providing training for the implementation in clinical practice. (C) 2018 S. Karger AG, Base

Water-Soluble Fullerene (C60) Derivatives as Nonviral Gene-Delivery Vectors

A new class of water-soluble C60 transfecting agents has been prepared using Hirsch-Bingel chemistry and assessed for their ability to act as gene-delivery vectors in vitro. In an effort to elucidate the relationship between the hydrophobicity of the fullerene core, the hydrophilicity of the water-solubilizing groups, and the overall charge state of the C60 vectors in gene delivery and expression, several different C60 derivatives were synthesized to yield either positively charged, negatively charged, or neutral chemical functionalities under physiological conditions. These fullerene derivatives were then tested for their ability to transfect cells grown in culture with DNA carrying the green fluorescent protein (GFP) reporter gene. Statistically significant expression of GFP was observed for all forms of the C60 derivatives when used as DNA vectors and compared to the ability of naked DNA alone to transfect cells. However, efficient in vitro transfection was only achieved with the two positively charged C60 derivatives, namely, an octa-amino derivatized C60 and a dodeca-amino derivatized C60 vector. All C60 vectors showed an increase in toxicity in a dose-dependent manner. Increased levels of cellular toxicity were observed for positively charged C60 vectors relative to the negatively charged and neutral vectors. Structural analyses using dynamic light scattering and optical microscopy offered further insights into possible correlations between the various derivatized C60 compounds, the C60 vector/DNA complexes, their physical attributes (aggregation, charge) and their transfection efficiencies. Recently, similar Gd@C60-based compounds have demonstrated potential as advanced contrast agents for magnetic resonance imaging (MRI). Thus, the successful demonstration of intracellular DNA uptake, intracellular transport, and gene expression from DNA using C60 vectors suggests the possibility of developing analogous Gd@C60-based vectors to serve simultaneously as both therapeutic and diagnostic agents

Conditioned Pain Modulation Is Associated with Common Polymorphisms in the Serotonin Transporter Gene

BACKGROUND: Variation in the serotonin transporter (5-HTT) gene (SLC6A4) has been shown to influence a wide range of affective processes. Low 5-HTT gene-expression has also been suggested to increase the risk of chronic pain. Conditioned pain modulation (CPM)--i.e. 'pain inhibits pain'--is impaired in chronic pain states and, reciprocally, aberrations of CPM may predict the development of chronic pain. Therefore we hypothesized that a common variation in the SLC6A4 is associated with inter-individual variation in CPM. Forty-five healthy subjects recruited on the basis of tri-allelic 5-HTTLPR genotype, with inferred high or low 5-HTT-expression, were included in a double-blind study. A submaximal-effort tourniquet test was used to provide a standardized degree of conditioning ischemic pain. Individualized noxious heat and pressure pain thresholds (PPTs) were used as subjective test-modalities and the nociceptive flexion reflex (NFR) was used to provide an objective neurophysiological window into spinal processing. RESULTS: The low, as compared to the high, 5-HTT-expressing group exhibited significantly reduced CPM-mediated pain inhibition for PPTs (p = 0.02) and heat-pain (p = 0.02). The CPM-mediated inhibition of the NFR, gauged by increases in NFR-threshold, did not differ significantly between groups (p = 0.75). Inhibition of PPTs and heat-pain were correlated (Spearman's rho = 0.35, p = 0.02), whereas the NFR-threshold increase was not significantly correlated with degree of inhibition of these subjectively reported modalities. CONCLUSIONS: Our results demonstrate the involvement of the tri-allelic 5-HTTLPR genotype in explaining clinically relevant inter-individual differences in pain perception and regulation. Our results also illustrate that shifts in NFR-thresholds do not necessarily correlate to the modulation of experienced pain. We discuss various possible mechanisms underlying these findings and suggest a role of regulation of 5-HT receptors along the neuraxis as a function of differential 5-HTT-expression

Traditional use of the Andean flicker (Colaptes rupicola) as a galactagogue in the Peruvian Andes

This paper explores the use of the dried meat and feathers of the Andean Flicker (Colaptes rupicola) to increase the milk supply of nursing women and domestic animals in the Andes. The treatment is of preColumbian origin, but continues to be used in some areas, including the village in the southern Peruvian highlands where I do ethnographic research. I explore the factors giving rise to and sustaining the practice, relate it to other galactagogues used in the Andes and to the use of birds in ethnomedical and ethnoveterinary treatments in general, and situate it within the general tendency in the Andes and elsewhere to replicate human relations in the treatment of valuable livestock. The bird's use as a galactagogue appears to be motivated by both metaphorical associations and its perceived efficacy, and conceptually blends human and animal healthcare domains