Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic functions beyond the RRHO (rigid rotor-harmonic oscillator) approximation. The fairly good performance of double-zeta plus polarization basis sets for frequencies results from an error compensation between basis set incompleteness and the intrinsic error of exchange-correlation functionals. Triple-zeta plus polarization basis sets are recommended, with an additional high-exponent $d$ function on second-row atoms. All conventional hybrid GGA functionals perform about equally well: high-exchange hybrid GGA and meta-GGA functionals designed for kinetics yield poor results, with the exception of of the very recently developed BMK functional which takes a middle position along with the HCTH/407 (second generation GGA) and TPSS (meta-GGA) functionals. MP2 performs similarly to these functionals but is inferior to hybrid GGAs such as B3LYP and B97-1.Comment: Int. J. Quantum Chem., in press (special issue on vibrational spectroscopies

Libxc: a library of exchange and correlation functionals for density functional theory

The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives.Comment: 15 page

Approaches to improve the diagnosis and management of infertility

Recent advances in our understanding of the causes of infertility and of assisted reproductive technology (ART) have led to the development of complex diagnostic tools, prognostic models and treatment options. The Third Evian Annual Reproduction (EVAR) Workshop Meeting was held on 26-27 April 2008 to evaluate evidence supporting current approaches to the diagnosis and management of infertility and to identify areas for future research efforts. Specialist reproductive medicine clinicians and scientists delivered presentations based on published literature and ongoing research on patient work-up, ovarian stimulation and embryo quality assessment during ART. This report is based on the expert presentations and subsequent group discussions and was supplemented with publications from literature searches and the authors' knowledge. It was agreed that single embryo transfer (SET) should be used with increasing frequency in cycles of ART. Continued improvements in cryopreservation techniques, which improve pregnancy rates using supernumerary frozen embryos, are expected to augment the global uptake of SET. Adaptation and personalization of fertility therapy may help to optimize efficacy and safety outcomes for individual patients. Prognostic modelling and personalized management strategies based on individual patient characteristics may prove to represent real progress towards improved treatment. However, at present, there is limited good-quality evidence to support the use of these individualized approaches. Greater quality control and standardization of clinical and laboratory evaluations are required to optimize ART practices and improve individual patient outcomes. Well-designed, good-quality studies are required to drive improvements to the diagnosis and management of ART processes

Structure of 3-ketoacyl-(acyl-carrier-protein) reductase from Rickettsia prowazekii at 2.25 Å resolution

The R. prowazekii 3-ketoacyl-(acyl-carrier-protein) reductase is similar to those from other prokaryotic pathogens but differs significantly from the mammalian orthologue, strengthening its case as a potential drug target

Existence of benefit finding and posttraumatic growth in people treated for head and neck cancer: A systematic review

Background. The impact of head and neck cancer (HNC) in long-term survivors differs widely among individuals, and a significant number of them suffer from the negative effects of disease, whereas others report significant positive effect. This systematic review investigated the evidence the implications of treatment for HNC and subsequent development of Benefit Finding (BF) or Posttraumatic Growth (PTG). Purpose. To understand how differing medical, psychological and social characteristics of HNC may lead to BF/PTG and ubsequently inform post-treatment interventions to encourage positive outcomes.Method. In February 2012, five databases including Pubmed, and Psych Info, were searched, for peer-reviewed English language publications. Search strings included key words pertaining to HNC, BF, and PTG. One thousand three hundred and sixty three publications were identified, reviewed, and reduced following Cochrane guidelines and inclusion/exclusion criteria specified by a group of maxillofacial consul- tants and psychologists. Publications were then quality assessed using the CASP Cohort Critical Appraisal tool.Findings. Five manuscripts met the search and selection criteria, and were sourced for review. All studies were identified as being level IIb evidence which is a medium level of quality. The majority of studies investigated benefit finding (80%) and were split between recruiting participant via cancer clinics and postal survey. They focused on the medical, psychological and social characteristics of the patient following completion of treatment for HNC.Conclusion. Demographic factors across the papers showed similar patterns of relationships across BF and PTG; that higher education/qualification and cohabitation/marriage are associated with increased BF/PTG. Similarly, overlap with disease characteristics and psychosocial factors where hope and optimism were both positively correlated with increased reported BF/PTG

Happy being me in the UK: A controlled evaluation of a school-based body image intervention with pre-adolescent children

This study evaluated an adapted version of 'Happy Being Me', a school-based body image intervention, with girls and boys aged 10-11 years. Forty-three children participated in a three-week intervention, and 45 children formed a control group. Both groups completed measures of body satisfaction, risk factors for negative body image, eating behaviors, self-esteem, and intervention topic knowledge, at baseline, post-intervention, and 3-month follow-up. For girls, participation in the intervention resulted in significant improvements in body satisfaction, appearance-related conversations, appearance comparisons, eating behaviors and intervention topic knowledge at post-intervention, although only the change in body satisfaction was maintained. There was also a significant decrease in internalization of cultural appearance ideals from baseline to follow-up. For boys, participation in the intervention resulted in significant improvements in internalization and appearance comparisons at post-intervention; however, neither of these changes were sustained at follow-up. There were no improvements in the control group over time. © 2013 Elsevier Ltd

Genetic and Functional Role of TNF-alpha in the Development Trypanosoma cruzi Infection

TNF-alpha plays an important role in trypanocidal mechanisms and is related to tissue injury. This cytokine has been detected in the heart of human chagasic patients where it is associated with tissue damage. This study investigated whether TNF-alpha levels and the presence of genetic polymorphisms are associated with the presence of T. cruzi infection and/or with the development of the cardiac form in chronic chagasic patients. Genomic DNA of 300 subjects from an endemic area was extracted and analyzed by PCR using specific primers. TNF-alpha was assayed in culture supernatants by ELISA. An association was observed between the absence of the TNF-238A allele and negative serology. Furthermore, seropositive individuals carrying the TNF-238A allele produced significantly higher TNF-alpha levels without stimulation (p = 0.04) and after stimulation with LPS (p = 0.007) and T. cruzi antigens (p = 0.004). The present results suggest that the polymorphism at position -238 influences susceptibility to infection and that this allele is associated with higher TNF-alpha production in seropositive individuals