Communication: Conical Intersections Between Vibrationally Adiabatic Surfaces in Methanol

A set of seven conical intersections (CI’s) in methanol between vibrationally adiabatic surfaces is reported. The intersecting surfaces represent the energies of the two asymmetric CH stretch vibrations regarded as adiabatic functions of the torsion and COH bend angles. The ab initio data are well described by an extended Zwanziger and Grant (E ⊗ e) model [J. W. Zwanziger and E. R. Grant, J. Chem. Phys. 87, 2954 (1987)] that might also be regarded as an extension of the XHL model [L.-H. Xu, J. T. Hougen, and R. M. Lees, J. Mol. Spectrosc. 293–294, 38 (2013)]. The CI\u27s illuminate the role of geometric phase in methanol. More generally, they suggest the importance of energy transfer processes localized near the CI’s

An Extended Jahn-Teller Hamiltonian for Large-Amplitude Motion: Application To Vibrational Conical Intersections in CH3SH and CH3OH

An extended Jahn-Teller Hamiltonian is presented for the case where the (slow) nuclear motion extends far from the symmetry point and may be described approximately as motion on a sphere. Rather than the traditional power series expansion in the displacement from the C3v symmetry point, an expansion in the spherical harmonics is employed. Application is made to the vibrational Jahn-Teller effect in CH3XH, with X = S, O, where the equilibrium CXH angles are 83° and 72°, respectively. In addition to the symmetry-required conical intersection (CI) at the C3v symmetry point, ab initio calculations reveal sets of six symmetry-allowed vibrational CIs in each molecule. The CIs for each molecule are arranged differently in the large-amplitude space, and that difference is reflected in the infrared spectra. The CIs in CH3SH are found in both eclipsed and staggered geometries, whereas those for CH3OH are found only in the eclipsed geometry near the torsional saddle point. This difference between the two molecules is reflected in the respective high-resolution spectra in the CH stretch fundamental region

Novel Patterns of Torsion-Inversion-Rotation Energy Levels in the ν11 Asymmetric CH-Stretch Spectrum of Methylamine

The high-resolution infrared spectrum of methylamine (CH3NH2) has been recorded using slit-jet direct absorption spectroscopy in the ν11 CH-stretch region (2965–3005 cm−1) with a resolution of 0.0025 cm−1. The 621 lines assigned by ground state combination differences represent 27 substates with |K′| ≤ 2 for the A, B, E1, and E2 symmetries. The spectrum of CH3NH2 is complicated by torsion and inversion tunneling connecting six equivalent minima. The upper states K′ = 0, ± 1 for E1 and E2 are substantially perturbed by “dark” states. The result in the spectrum is multiplets of 2 or 3 states with mixed bright/dark character. The analysis of the spectrum reveals two qualitative differences in the energy level pattern relative to the vibrational ground state and relative to available data on the lower frequency vibrations (NH2 wag and CN stretch). First at J′ = 0, there is a different ordering of the levels connected by torsion-inversion tunneling. Second, the low-J splittings indicative of torsion-rotation coupling are greatly reduced in the ν11 excited state relative to the vibrational ground state for both the E1 and E2 species, suggesting the partial suppression of torsional tunneling in the ν11 CH-stretch excited state

Attitudes towards vaccines and intention to vaccinate against COVID-19: a cross-sectional analysis-implications for public health communications in Australia

Objective: To examine SARS-CoV-2 vaccine confidence, attitudes and intentions in Australian adults as part of the iCARE Study. Design and setting: Cross-sectional online survey conducted when free COVID-19 vaccinations first became available in Australia in February 2021. Participants: Total of 1166 Australians from general population aged 18-90 years (mean 52, SD of 19). Main outcome measures: Primary outcome: responses to question 'If a vaccine for COVID-19 were available today, what is the likelihood that you would get vaccinated?'.Secondary outcome: analyses of putative drivers of uptake, including vaccine confidence, socioeconomic status and sources of trust, derived from multiple survey questions. Results: Seventy-eight per cent reported being likely to receive a SARS-CoV-2 vaccine. Higher SARS-CoV-2 vaccine intentions were associated with: increasing age (OR: 2.01 (95% CI 1.77 to 2.77)), being male (1.37 (95% CI 1.08 to 1.72)), residing in least disadvantaged area quintile (2.27 (95% CI 1.53 to 3.37)) and a self-perceived high risk of getting COVID-19 (1.52 (95% CI 1.08 to 2.14)). However, 72% did not believe they were at a high risk of getting COVID-19. Findings regarding vaccines in general were similar except there were no sex differences. For both the SARS-CoV-2 vaccine and vaccines in general, there were no differences in intentions to vaccinate as a function of education level, perceived income level and rurality. Knowing that the vaccine is safe and effective and that getting vaccinated will protect others, trusting the company that made it and vaccination recommended by a doctor were reported to influence a large proportion of the study cohort to uptake the SARS-CoV-2 vaccine. Seventy-eight per cent reported the intent to continue engaging in virus-protecting behaviours (mask wearing, social distancing, etc) postvaccine. Conclusions: Most Australians are likely to receive a SARS-CoV-2 vaccine. Key influencing factors identified (eg, knowing vaccine is safe and effective, and doctor's recommendation to get vaccinated) can inform public health messaging to enhance vaccination rate

Attitudes towards vaccines and intention to vaccinate against COVID-19: a cross-sectional analysis—implications for public health communications in Australia

Objective To examine SARS-CoV-2 vaccine confidence, attitudes and intentions in Australian adults as part of the iCARE Study. Design and setting Cross-sectional online survey conducted when free COVID-19 vaccinations first became available in Australia in February 2021. Participants Total of 1166 Australians from general population aged 18–90 years (mean 52, SD of 19). Main outcome measures Primary outcome: responses to question ‘If a vaccine for COVID-19 were available today, what is the likelihood that you would get vaccinated?’. Secondary outcome: analyses of putative drivers of uptake, including vaccine confidence, socioeconomic status and sources of trust, derived from multiple survey questions. Results Seventy-eight per cent reported being likely to receive a SARS-CoV-2 vaccine. Higher SARS-CoV-2 vaccine intentions were associated with: increasing age (OR: 2.01 (95% CI 1.77 to 2.77)), being male (1.37 (95% CI 1.08 to 1.72)), residing in least disadvantaged area quintile (2.27 (95% CI 1.53 to 3.37)) and a self-perceived high risk of getting COVID-19 (1.52 (95% CI 1.08 to 2.14)). However, 72% did not believe they were at a high risk of getting COVID-19. Findings regarding vaccines in general were similar except there were no sex differences. For both the SARS-CoV-2 vaccine and vaccines in general, there were no differences in intentions to vaccinate as a function of education level, perceived income level and rurality. Knowing that the vaccine is safe and effective and that getting vaccinated will protect others, trusting the company that made it and vaccination recommended by a doctor were reported to influence a large proportion of the study cohort to uptake the SARS-CoV-2 vaccine. Seventy-eight per cent reported the intent to continue engaging in virus-protecting behaviours (mask wearing, social distancing, etc) postvaccine. Conclusions Most Australians are likely to receive a SARS-CoV-2 vaccine. Key influencing factors identified (eg, knowing vaccine is safe and effective, and doctor’s recommendation to get vaccinated) can inform public health messaging to enhance vaccination rates

Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors

Mycobacterium tuberculosis (Mtb), responsible for both latent and symptomatic tuberculosis (TB), remains the second leading cause of mortality among infectious diseases worldwide. Mycobacterial biotin protein ligase (MtBPL) is an essential enzyme in Mtb and regulates lipid metabolism through the post-translational biotinylation of acyl coenzyme A carboxylases. We report the synthesis and evaluation of a systematic series of potent nucleoside-based inhibitors of MtBPL that contain modifications to the ribofuranosyl ring of the nucleoside. All compounds were characterized by isothermal titration calorimetry (ITC) and shown to bind potently with KDs ≤ 2 nM. Additionally, we obtained high-resolution cocrystal structures for a majority of the compounds. Despite fairly uniform biochemical potency, the whole-cell Mtb activity varied greatly with minimum inhibitory concentrations (MIC) ranging from 0.78 to >100 μM. Cellular accumulation studies showed a nearly 10-fold enhancement in accumulation of a C-2'-α analogue over the corresponding C-2'-β analogue, consistent with their differential whole-cell activity

NP3 Exploratory Study 8:Report from the project New Purposes, New Practices, New Pedagogies (NP3)

New Purposes – New Practices – New Pedagogy (NP3) is a collaboration between The Open University, Lancaster University and Manchester Metropolitan University, led by Professor Peter Twining. NP3 is finding out about how children's digital practices influence teaching and learning. NP3 aims to find out about how children use digital devices outside school and what influence (if any) these practices have on what pupils and teachers do inside primary schools. The focus is on pedagogy across the curriculum (rather than the teaching of computing). Our Research Questions (RQs) for these exploratory studies are: RQ1 What are the digital practices that pupils bring to their learning in school? RQ2 Across subject domains what do teachers’ intended and enacted pedagogic practices indicate about their awareness of and the value accorded to pupils’ digital competencies, and how do pupils’ experience these pedagogic practices? RQ3 What institutional circumstances and practices enable or undermine how pupils’ digital competencies and practices are recognised (RQ1) and integrated into teachers’ practice (RQ2)? This brief report provides a snapshot of the digital practices evident in one of the 10 Exploratory Studies that we conducted between October 2015 and March 2016, with a summary of emerging findings from this Exploratory Study. For further details about NP3 go to http://www.np3.org.uk

NP3 Exploratory Study 8:Report from the project New Purposes, New Practices, New Pedagogies (NP3)

New Purposes – New Practices – New Pedagogy (NP3) is a collaboration between The Open University, Lancaster University and Manchester Metropolitan University, led by Professor Peter Twining. NP3 is finding out about how children's digital practices influence teaching and learning. NP3 aims to find out about how children use digital devices outside school and what influence (if any) these practices have on what pupils and teachers do inside primary schools. The focus is on pedagogy across the curriculum (rather than the teaching of computing). Our Research Questions (RQs) for these exploratory studies are: RQ1 What are the digital practices that pupils bring to their learning in school? RQ2 Across subject domains what do teachers’ intended and enacted pedagogic practices indicate about their awareness of and the value accorded to pupils’ digital competencies, and how do pupils’ experience these pedagogic practices? RQ3 What institutional circumstances and practices enable or undermine how pupils’ digital competencies and practices are recognised (RQ1) and integrated into teachers’ practice (RQ2)? This brief report provides a snapshot of the digital practices evident in one of the 10 Exploratory Studies that we conducted between October 2015 and March 2016, with a summary of emerging findings from this Exploratory Study. For further details about NP3 go to http://www.np3.org.uk

Comparing methods for assessment of facial dynamics in patients with major neurocognitive disorders

International audienceAssessing facial dynamics in patients with major neurocogni-tive disorders and specifically with Alzheimers disease (AD) has shown to be highly challenging. Classically such assessment is performed by clinical staff, evaluating verbal and non-verbal language of AD-patients, since they have lost a substantial amount of their cognitive capacity, and hence communication ability. In addition, patients need to communicate important messages, such as discomfort or pain. Automated methods would support the current healthcare system by allowing for telemedicine, i.e., lesser costly and logistically inconvenient examination. In this work we compare methods for assessing facial dynamics such as talking, singing, neutral and smiling in AD-patients, captured during music mnemotherapy sessions. Specifically, we compare 3D Con-vNets, Very Deep Neural Network based Two-Stream ConvNets, as well as Improved Dense Trajectories. We have adapted these methods from prominent action recognition methods and our promising results suggest that the methods generalize well to the context of facial dynamics. The Two-Stream ConvNets in combination with ResNet-152 obtains the best performance on our dataset, capturing well even minor facial dynamics and has thus sparked high interest in the medical community