Quantum and classical vibrational relaxation dynamics of N-methylacetamide on ab initio potential energy surfaces

Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed. Taking into account 24 vibrational degrees of freedom, the model is employed to perform numerically exact vibrational configuration interaction calculations of the vibrational energy relaxation of the amide I mode. It is found that the energy transfer pathways may sensitively depend on details of the theoretical description. Moreover, the exact reference calculations were used to study the applicability and accuracy of (i) the quasiclassical trajectory method, (ii) time-dependent second-order perturbation theory, and (iii) the instantaneous normal mode description of frequency fluctuations. Based on the results, several strategies to describe vibrational energy relaxation in biomolecular systems are discussed.Comment: 18 pages, 6 figures, submitted to J. Phys. Chem.

Assessing the quality of life of children with sickle cell anaemia using self-, parent-proxy and healthcare professional-proxy reports

Objectives The quality of life (QoL) of children with sickle cell anaemia (SCA) in the United Kingdom has not been examined, and a discrepancy measure based on Gap theory has rarely been used. This study investigated whether (1) child self-reports of QoL using a discrepancy measure (the Generic Children's QoL Measure; GCQ) are lower than those from healthy children, (2) proxy reports from parents and health care professionals are lower than child self-reports, and (3) demographic and disease severity indicators are related to QoL. Design and methods An interdependent groups, cross-sectional design was implemented. Seventy-four children with SCA, their parent, and members of their health care team completed the GCQ. Demographic and disease severity indicators were recorded. GCQ data from healthy children were obtained from the UK Data Archive. Results Contrary to past research, when examining generic discrepancy QoL, children with SCA did not report a lower QoL than healthy children, and parent- and health care professional-proxy reports were not lower than child self-reports. Few of the demographic and disease severity indicators were related to QoL. Conclusions Proxy reports may be used to gain a more complete picture of QoL, but should not be a substitute for self-reports. The explanation for the relatively high levels of QoL reported is not clear, but children with SCA may have realistic expectations about their ideal-self, place greater emphasis on aspects other than health in shaping their QoL, and define achievements within the limits of their illness. Future research should focus on psychological factors in explaining QoL

Quality of life in childhood.

The aim of this thesis was to develop a child self-report quality of life (QOL) measure for children below eight years. Two questions were central to the development of our instrument. First, can children below eight years self-report on their thoughts, feelings, and lives? Second, if so what are the best ways to gain self-reports from children? In answering these questions, we produced a set of guidelines that can be applied by researchers developing self-report measures for children. Studies 1 and 2 report the initial validation of our child self-report QOL measure (the teddy bear QOL measure, TedQL.l & 2). In Study 1, children's TedQL.l scores were positively correlated to their scores on an established measure (the PedsQLTM4.0). In Study 2, the response scale used to complete TedQL.2 items impacted on the psychometric properties of our measure. Study 3 reported further development of the content of our measure, using interview data from children about their lives. Based on the results of Study 3, a new version of our measure was developed (due to deletion, alteration, and addition of items). Study 4 established the most appropriate response scale for the TedQL.4, by comparing the psychometric properties of children's responses to TedQL.3 items across three response scales. Study 4 showed that children used concrete examples of specific situations to answer the TedQL.3 items, which may explain why young children's self reports are less stable over time compared to older children. The analysis in Study 4 revealed eight items that could be removed from the TedQL.3. Study 5 reported further validation of the child and parent versions of the TedQL.4. Both children's and parent's TedQLA scores were correlated to their PedsQLTM4.0 scores. No relations between child and parent rated child QOL were found for the PedsQLTM4.0 scores, however children's and parent's TedQL.4 scores were correlated across some of their scores. This thesis has shown the importance of gaining self-reports from children themselves, , and highlighted the best methods to use for such instruments. The applications of our TedQL measure have been discussed in the concluding section

Steatite on the Juniata: Early Pottery at the Sunny Side Site (36BD267), Central Pennsylvania

Archaeological excavations recovered early steatite-tempered pottery at the Sunny Side site (36BD267), Bedford County, Pennsylvania. The Sunny Side site is on a floodplain/terrace of Yellow Creek near its confluence with the Raystown Branch of the Juniata River. A 70-cm-wide hearth was excavated along with associated Selden Island steatite-tempered pottery and lithic debris at a depth of 94 cm below ground surface in a buried Ab horizon. A hickory wood charcoal sample from the hearth was dated to 3500±100 B.P. (CAL BC 2120 - 2090 and BC 2050 - 1540). The early pottery at the Sunny Side site confirms prior work suggesting active use of the Juniata River corridor during the Transitional period. Results of this study support the contention that archaeological surveys should continue to evaluate deeply-buried deposits in alluvial settings

Research Notes: U.S. Regional Soybean Laboratory and University of Illinois, Urbana-Champaign

Chief\u27, a very tall Maturity Group IV variety, was used as a donor parent in backcrossing to \u27Clark\u27 to transfer Np (a gene for high phosphorus tolerance). In the field in 1963, I grew progenies from 40 selected Np F2 plants from Clark BC5 and was surprised to see 2 of the progenies uniformly very tall and 3 of them segregating approximately 1/4 tall plants. The Np gene appears to have no effect on field-grown plants in normal soils

Health related quality of life of obese adolescents in Kuwait

Obesity impairs health related quality of life (HRQL) in adolescents, but most evidence in this area has mostly come from western societies. We wanted to test the hypothesis that obesity impairs HRQL in Kuwaiti adolescents, and to test for differences in HRQL assessed by self-report and parent-proxy report. In 500 Kuwaiti 10-14 year olds HRQL was assessed using the Peds QL (TM) with both adolescent self-reports (n = 500) and parent-proxy reports (n = 374). Obesity was not significantly associated with HRQL in regression analysis. In a paired comparison of 98 pairs of obese adolescents vs. 98 healthy weight peers, impairment of HRQL reached significance only for physical score (95% CI = -1.5, -9.4), not for psychosocial score or total score. In a paired comparison of parent-proxy vs. self-reports for the obese adolescents, total score (95% CI = -4.9, -10.9), physical score (95% CI = -3.2, -11.0), and psychosocial score (95% CI = -4.2, -10.8) were all significantly lower in the parent reports. Obesity is not associated with marked impairment of HRQL in adolescents in Kuwait, in contrast to studies in western societies. This may reflect cultural differences in attitudes towards obesity

Why the (dis)agreement? Family context and child-parent perspectives on health-related quality of life and psychological problems in paediatric asthma

Introduction. Children’s health-related quality of life (HrQoL) and psychological problems are important outcomes to consider in clinical decision making in pediatric asthma. However, children’s and parents’ reports often differ. The present study aimed to examine the levels of agreement/disagreement between children’s and parents’ reports of HrQoL and psychological problems and to identify socio-demographic, clinical and family variables associated with the extent and direction of (dis)agreement. Method. The sample comprised 279 dyads of Portuguese children with asthma who were between 8 and 18 years of age (M = 12.13; SD = 2.56) and one of their parents. The participants completed self- and proxy-reported questionnaires on pediatric generic HrQoL (KIDSCREEN-10), chronic-generic HrQoL (DISABKIDS-37) and psychological problems (Strengths and Difficulties Questionnaire). Children’s and parents’ perceptions of family relationships were measured with the Family Environment Scale and the caregiving burden was assessed using the Revised Burden Measure. Results. The child-parent agreement on reported HrQoL and psychological problems was poor to moderate (intraclass correlation coefficients between .32 and .47). The rates of child-parent discrepancies ranged between 52.7% (psychological problems) and 68.8% (generic HrQoL), with 50.5% and 31.5% of the parents reporting worse generic and chronic-generic HrQoL, respectively, and 33.3% reporting more psychological problems than their children. The extent and direction of disagreement were better explained by family factors than by socio-demographic and clinical variables: a greater caregiving burden was associated with increased discrepancies in both directions and children’s and parents’ perceptions of less positive family relationships were associated with discrepancies in different directions. Conclusion. Routine assessment of pediatric HrQoL and psychological problems in healthcare and research contexts should include self- and parent-reported data as complementary sources of information, and also consider the family context. The additional cost of conducting a more in-depth assessment of pediatric adaptation outcomes can be offset through more efficient allocation of health resources.This study was supported by the R&D Unit Institute of Cognitive Psychology, Vocational and Social Development of the University of Coimbra (PEst-OE/PSI/UI0192/2011); and by the Portuguese Foundation for Science and Technology (PhD Grant SFRH/BD/69885/2010)