The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides similar to FMO but obtained two to five times faster. For proteins, the errors are also within a few kcal/mol of the FMO results. We developed both the RHF and MP2 gradient for EFMO. Compared to ab initio, the EFMO optimized structures had an RMSD of 0.40 and 0.44 {\AA} for RHF and MP2, respectively.Comment: Revised manuscrip

Phonological and orthographic influences in the bouba–kiki effect

We examine a high-profile phenomenon known as the bouba–kiki effect, in which non-word names are assigned to abstract shapes in systematic ways (e.g. rounded shapes are preferentially labelled bouba over kiki). In a detailed evaluation of the literature, we show that most accounts of the effect point to predominantly or entirely iconic cross-sensory mappings between acoustic or articulatory properties of sound and shape as the mechanism underlying the effect. However, these accounts have tended to confound the acoustic or articulatory properties of non-words with another fundamental property: their written form. We compare traditional accounts of direct audio or articulatory-visual mapping with an account in which the effect is heavily influenced by matching between the shapes of graphemes and the abstract shape targets. The results of our two studies suggest that the dominant mechanism underlying the effect for literate subjects is matching based on aligning letter curvature and shape roundedness (i.e. non-words with curved letters are matched to round shapes). We show that letter curvature is strong enough to significantly influence word–shape associations even in auditory tasks, where written word forms are never presented to participants. However, we also find an additional phonological influence in that voiced sounds are preferentially linked with rounded shapes, although this arises only in a purely auditory word–shape association task. We conclude that many previous investigations of the bouba–kiki effect may not have given appropriate consideration or weight to the influence of orthography among literate subjects

Research On and Activities For Mathematically Gifted Students

This Topical Survey offers a brief overview of the current state of research on and activities for mathematically gifted students around the world. This is of interest to a broad readership, including educational researchers, research mathematicians, mathematics teachers, teacher educators, curriculum designers, doctoral students, and other stakeholders. It first discusses research concerning the nature of mathematical giftedness, including theoretical frameworks and methodologies that are helpful in identifying and/or creating mathematically gifted students, which is described in this section. It also focuses on research on and the development of mathematical talent and innovation in students, including connections between cognitive, social and affective aspects of mathematically gifted students. Exemplary teaching and learning practices, curricula and a variety of programs that contribute to the development of mathematical talent, gifts, and passion are described as well as the pedagogy and mathematics content suitable for educating pre-service and in-service teachers of mathematically gifted students. The final section provides a brief summary of the paper along with suggestions for the research, activities, and resources that should be available to support mathematically gifted students and their teachers, parents, and other stakeholders

The Heidelberg Milestones Communication Approach (MCA) for patients with prognosis <12 months: protocol for a mixed-methods study including a randomized controlled trial

Background: The care needs of patients with a limited prognosis (<12 months median) are complex and dynamic. Patients and caregivers must cope with many challenges, including physical symptoms and disabilities, uncertainty. and compromised self-efficacy. Healthcare is often characterized by disruptions in the transition between healthcare providers. The Milestones Communication Approach (MCA) is a structured, proactive, interprofessional concept that involves physicians and nurses and is aimed at providing coherent care across the disease trajectory. This study aims to evaluate these aspects of MCA: (1) the training of healthcare professionals, (2) implementation context and outcomes, (3) patient outcomes, and (4) effects on interprofessional collaboration. Methods/design: A multiphase mixed-methods design will be used for the study. A total of 100 patients and 120 healthcare professionals in a specialized oncology hospital will be involved. The training outcomes will be documented using a questionnaire. Implementation context and outcomes will be explored through semi-structured interviews and written questionnaires with healthcare professionals and with the training participants and through a content analysis of patient files. Patient outcomes will be assessed in a pragmatic non-blinded randomized controlled trial and in qualitative interviews with patients and caregivers. Trial outcomes are supportive care needs (SCNS-SF34-G), quality of life (SeiQol and Fact-L), depression and anxiety symptoms (PHQ-4), and distress (Distress Thermometer). Qualitative semi-structured interviews on patients’ views will focus on shared decision-making, communication needs, feeling empathy, and further utilization of healthcare services. Interprofessional collaboration will be explored using the UWE-IP-D before the implementation of MCA (t0) and after 3 (t1), 9 (t2), and 12 (t3) months. Discussion: Using guideline-concordant early palliative care, MCA aims to foster patient-centered communication with shared decision-making and facilitation of advance care planning including end-of-life decisions, thus increasing patient quality of life and decreasing aggressive medical care at the end of life. It is assumed that the communication skills training and interprofessional coaching will improve the communication behavior of healthcare providers and influence team communications and team processes. Trial registration German Clinical Trials Register, DRKS00013649 and DRKS00013469. Registered on 22 December 2017

Localization of neural efficiency of the mathematically gifted brain through a feature subset selection method

Based on the neural efficiency hypothesis and task-induced EEG gamma-band response (GBR), this study investigated the brain regions where neural resource could be most efficiently recruited by the math-gifted adolescents in response to varying cognitive demands. In this experiment, various GBR-based mental states were generated with three factors (level of mathematical ability, task complexity, and short-term learning) modulating the level of neural activation. A feature subset selection method based on the sequential forward floating search algorithm was used to identify an “optimal” combination of EEG channel locations, where the corresponding GBR feature subset could obtain the highest accuracy in discriminating pairwise mental states influenced by each experiment factor. The integrative results from multi-factor selections suggest that the right-lateral fronto–parietal system is highly involved in neural efficiency of the math-gifted brain, primarily including the bilateral superior frontal, right inferior frontal, right-lateral central and right temporal regions. By means of the localization method based on single-trial classification of mental states, new GBR features and EEG channel-based brain regions related to mathematical giftedness were identified, which could be useful for the brain function improvement of children/adolescents in mathematical learning through brain–computer interface systems

Nitrogen Substitution and Vacancy Mediated Scandium Metal Adsorption on Carbon Nanotubes

First-principle calculation reveals that N containing carbon nanotubes (CNTs) can support the functionalization of transition metals such as Sc on the CNT surface. For N-substituted CNTs without a vacancy, the enhanced adsorption results from large electron affinity difference of the N adjacent to C atom. In this case, the N atom activates nearby C atom and enhances its interaction with the Sc metal on the CNT surface. Meanwhile, the formation of a vacancy in CNTs causes local reconstruction of the surface near the vacancy site. Simulation and analysis show that vacancy mediated N substitution is a more favored scheme for Sc functionalization on the surface of CNTs that suppresses the clustering of Sc. The enhanced Sc adsorption in N-doped CNTs with mono- and di-vacancy defects was attributed to strong hybridization between the Scandium d orbital and nitrogen p orbital. The results explain theoretically the mechanism of enhanced functionalization of metals on N doped CNTs and suggests that Sc functionalized nitrogen doped CNTs with vacancies is an excellent candidate for the adsorption of small molecules