cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
An Interrupted Schmidt Reaction: C-C Bond Formation Arising from Nitrilium Ion Capture
Creators: name: Charaschanya, M.
name: Aubé, J.
name: Li, K.
name: Motiwala, H.F.
Publisher: name: American Chemical Society
Year: 2018

description: The rerouting of the nitrilium ion formed in the Schmidt reaction of ketones and TMSN 3 to encompass C-C bond formation with an electron-rich aromatic group is reported. Thus, when the reaction is carried out in HFIP using AlCl 3 or AlBr 3 as the promoter, imines, iminium ions, or enamide derivatives are obtained through one-pot procedures. The scope and possible mechanisms of these new transformations are considered.
Additional file 1 of A community feasibility study of a cooking behavior intervention in African-American adults at risk for cardiovascular disease: DC COOKS (DC Community Organizing for Optimal culinary Knowledge Study) with Heart
Creators: name: Farmer, Nicole
name: Powell-Wiley, Tiffany M.
name: Middleton, Kimberly R.
name: Roberson, Brenda
name: Flynn, Sharon
name: Brooks, Alyssa T.
name: Narjis Kazmi
name: Mitchell, Valerie
name: Collins, Billy
name: Hingst, Rachel
name: Swan, Lucy
name: Yang, Shanna
name: Kakar, Seema
name: Harlan, Timothy
name: Wallen, Gwenyth R.
Publisher: name: figshare
Year: 2020
Subjects: subject: Medicine
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: Cancer
subject: Science Policy

description: Additional file 1. SPIRIT 2013 Checklist: recommended items to address in a clinical trial protocol and related documents.
(502535) Charles Henry Brereton
Creators: name: Professions, Victorian
Publisher: name: University of Oxford
Year: 2022
Subjects: subject: 220201 Business and Labour History
subject: FOS: Philosophy, ethics and religion
subject: History
subject: 140203 Economic History
subject: FOS: Economics and business

description: This three-year research project began in January 2014 and investigated whether, during the Victorian period, the professions formed a distinct self-sustaining social group with its own mores and values. The project looked at 16,000 individuals drawn from census data for Alnwick, Brighton, Bristol, Dundee, Greenock, Leeds, Merthyr Tydfil, Morpeth, and Winchester. The research project was funded by the UK Economic & Social Research Council and was based at the Universities of Oxford and Northumbria.
Application of the DP4 Probability Method to Flexible Cyclic Peptides with Multiple Independent Stereocenters: The True Structure of Cyclocinamide A
Creators: name: Cooper, J.K.
name: Aubé, J.
name: Coppage, D.A.
name: Konopelski, J.P.
name: Li, K.
Publisher: name: American Chemical Society
Year: 2018

description: A DP4 protocol has been successfully utilized to establish the true structure of the natural product cyclocinamide A, a flexible cyclic peptide with four isolated stereocenters. Benchmarking the necessary level of theory required to successfully predict the NMR spectra of three previously synthesized isomers of cyclocinamide A led to the prediction of the natural stereochemistry as 4S, 7R, 11R, 14S, which has been confirmed by total synthesis.
(502536) Mary Ada Brereton
Creators: name: Professions, Victorian
Publisher: name: University of Oxford
Year: 2022
Subjects: subject: 220201 Business and Labour History
subject: FOS: Philosophy, ethics and religion
subject: History
subject: 140203 Economic History
subject: FOS: Economics and business

description: This three-year research project began in January 2014 and investigated whether, during the Victorian period, the professions formed a distinct self-sustaining social group with its own mores and values. The project looked at 16,000 individuals drawn from census data for Alnwick, Brighton, Bristol, Dundee, Greenock, Leeds, Merthyr Tydfil, Morpeth, and Winchester. The research project was funded by the UK Economic & Social Research Council and was based at the Universities of Oxford and Northumbria.
Reagent-controlled regiodivergent ring expansions of steroids
Creators: name: Aubé, J.
name: Charaschanya, M.
Publisher: name: Nature Publishing Group
Year: 2018

description: Ring expansion provides a powerful way of introducing a heteroatom substituent into a carbocyclic framework. However, such reactions are often limited by the tendency of a given substrate to afford only one of the two rearrangement products or fail to achieve high selectivity at all. These limitations are particularly acute when seeking to carry out late-stage functionalization of natural products as starting points in drug discovery. In this work, we present a stereoelectronically controlled ring expansion sequence towards selective and flexible access to complementary ring systems derived from common steroidal substrates. Chemical diversification of the reaction intermediate affords over 100 isomerically pure analogs with spatial and functional diversity. This regiodivergent rearrangement, and the concept of using chiral reagents to affect regiocontrol in chiral natural products, should be broadly applicable to late-stage natural product diversification programs.
Additional file 1 of Saving millions of lives but some resources squandered: emerging lessons from health research system pandemic achievements and challenges
Creators: name: Hanney, Stephen R.
name: Straus, Sharon E.
name: Holmes, Bev J.
Publisher: name: figshare
Year: 2022
Subjects: subject: Medicine
subject: Biotechnology
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: Science Policy
subject: 110309 Infectious Diseases
subject: FOS: Health sciences
subject: Cardiology

description: Additional file 1. Examples of responses to the pandemic in seven health research systems
Discrimination and characterization of Parkinsonian rest tremors by analyzing long-term correlations and multifractal signatures
Creators: name: Livi, Lorenzo
name: Sadeghian, Alireza
name: Sadeghian, Hamid
Publisher: name: arXiv
Year: 2015
Subjects: subject: Medical Physics (physics.med-ph)
subject: Computer Vision and Pattern Recognition (cs.CV)
subject: Data Analysis, Statistics and Probability (physics.data-an)
subject: FOS: Physical sciences
subject: FOS: Computer and information sciences

description: In this paper, we analyze 48 signals of rest tremor velocity related to 12 distinct subjects affected by Parkinson's disease. The subjects belong to two different groups, formed by four and eight subjects with, respectively, high- and low-amplitude rest tremors. Each subject is tested in four settings, given by combining the use of deep brain stimulation and L-DOPA medication. We develop two main feature-based representations of such signals, which are obtained by considering (i) the long-term correlations and multifractal properties, and (ii) the power spectra. The feature-based representations are initially utilized for the purpose of characterizing the subjects under different settings. In agreement with previous studies, we show that deep brain stimulation does not significantly characterize neither of the two groups, regardless of the adopted representation. On the other hand, the medication effect yields statistically significant differences in both high- and low-amplitude tremor groups. We successively test several different instances of the two feature-based representations of the signals in the setting of supervised classification and (nonlinear) feature transformation. We consider three different classification problems, involving the recognition of (i) the presence of medication, (ii) the use of deep brain stimulation, and (iii) the membership to the high- and low-amplitude tremor groups. Classification results show that the use of medication can be discriminated with higher accuracy, considering many of the feature-based representations. Notably, we show that the best results are obtained with a parsimonious, two-dimensional representation encoding the long-term correlations and multifractal character of the signals.
description: 10 pages, 41 references
(502537) Maud Brereton
Creators: name: Professions, Victorian
Publisher: name: University of Oxford
Year: 2022
Subjects: subject: 220201 Business and Labour History
subject: FOS: Philosophy, ethics and religion
subject: History
subject: 140203 Economic History
subject: FOS: Economics and business

description: This three-year research project began in January 2014 and investigated whether, during the Victorian period, the professions formed a distinct self-sustaining social group with its own mores and values. The project looked at 16,000 individuals drawn from census data for Alnwick, Brighton, Bristol, Dundee, Greenock, Leeds, Merthyr Tydfil, Morpeth, and Winchester. The research project was funded by the UK Economic & Social Research Council and was based at the Universities of Oxford and Northumbria.
Additional file 1 of The effect of the inclusion of trunk-strengthening exercises to a multimodal exercise program on physical activity levels and psychological functioning in older adults: secondary data analysis of a randomized controlled trial
Creators: name: Shahtahmassebi, Behnaz
name: Hatton, Jacinta
name: Hebert, Jeffrey J.
name: Hecimovich, Mark
name: Correia, Helen
name: Fairchild, Timothy J.
Publisher: name: figshare
Year: 2022
Subjects: subject: Biochemistry
subject: Medicine
subject: Physiology
subject: FOS: Biological sciences
subject: Immunology
subject: FOS: Clinical medicine
subject: Developmental Biology
subject: Cancer
subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: Additional file 1: Table S1. Detailed exercise protocol for each group.
Identification of positive allosteric modulators of the D 1 dopamine receptor that act at diverse binding sites
Creators: name: Willette, B.K.A.
name: Sibley, D.R.
name: Ferrer, M.
name: Fyfe, T.J.
name: Moritz, A.E.
name: Lane, J.R.
name: Conroy, J.L.
name: Titus, S.
name: Aubé, J.
name: Free, R.B.
name: Luderman, K.D.
name: Sanchez-Soto, M.
name: Frankowski, K.J.
name: Southall, N.
name: Hazelwood, L.A.
name: Jain, P.
Publisher: name: American Society for Pharmacology and Experimental Therapy
Year: 2018

description: The D 1 dopamine receptor is linked to a variety of neuropsychiatric disorders and represents an attractive drug target for the enhancement of cognition in schizophrenia, Alzheimer disease, and other disorders. Positive allosteric modulators (PAMs), with their potential for greater selectivity and larger therapeutic windows, may represent a viable drug development strategy, as orthosteric D 1 receptor agonists possess known clinical liabilities. We discovered two structurally distinct D 1 receptor PAMs, MLS6585 and MLS1082, via a high-throughput screen of the NIH Molecular Libraries program small-molecule library. Both compounds potentiate dopamine-stimulated G protein- and b-arrestin-mediated signaling and increase the affinity of dopamine for the D 1 receptor with low micromolar potencies. Neither compound displayed any intrinsic agonist activity. Both compounds were also found to potentiate the efficacy of partial agonists. We tested maximally effective concentrations of each PAM in combination to determine if the compounds might act at separate or similar sites. In combination, MLS1082 1 MLS6585 produced an additive potentiation of dopamine potency beyond that caused by either PAM alone for both b-arrestin recruitment and cAMP accumulation, suggesting diverse sites of action. In addition, MLS6585, but not MLS1082, had additive activity with the previously described D 1 receptor PAM “Compound B,” suggesting that MLS1082 and Compound B may share a common binding site. A point mutation (R130Q) in the D 1 receptor was found to abrogate MLS1082 activity without affecting that of MLS6585, suggesting this residue may be involved in the binding/activity of MLS1082 but not that of MLS6585. Together, MLS1082 and MLS6585 may serve as important tool compounds for the characterization of diverse allosteric sites on the D 1 receptor as well as the development of optimized lead compounds for therapeutic use.
Additional file 2 of The effect of the inclusion of trunk-strengthening exercises to a multimodal exercise program on physical activity levels and psychological functioning in older adults: secondary data analysis of a randomized controlled trial
Creators: name: Shahtahmassebi, Behnaz
name: Hatton, Jacinta
name: Hebert, Jeffrey J.
name: Hecimovich, Mark
name: Correia, Helen
name: Fairchild, Timothy J.
Publisher: name: figshare
Year: 2022
Subjects: subject: Biochemistry
subject: Medicine
subject: Physiology
subject: FOS: Biological sciences
subject: Immunology
subject: FOS: Clinical medicine
subject: Developmental Biology
subject: Cancer
subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: Additional file 2: Table S2. Accumulated accelerometer valid wear time.
Additional file 3 of The effect of the inclusion of trunk-strengthening exercises to a multimodal exercise program on physical activity levels and psychological functioning in older adults: secondary data analysis of a randomized controlled trial
Creators: name: Shahtahmassebi, Behnaz
name: Hatton, Jacinta
name: Hebert, Jeffrey J.
name: Hecimovich, Mark
name: Correia, Helen
name: Fairchild, Timothy J.
Publisher: name: figshare
Year: 2022
Subjects: subject: Biochemistry
subject: Medicine
subject: Physiology
subject: FOS: Biological sciences
subject: Immunology
subject: FOS: Clinical medicine
subject: Developmental Biology
subject: Cancer
subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: Additional file 3: Table S3. The proportion of wear time spent in sedentary behavior and different intensity levels of physical activity.
Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2
Creators: name: Scott, E.E.
name: Fehl, C.
name: Li, K.
name: Vogt, C.D.
name: Aubé, J.,
name: Yadav, R.
Publisher: name: American Chemical Society
Year: 2018

description: Inhibition of androgen biosynthesis is clinically effective for treating androgen-responsive prostate cancer. Abiraterone is a clinical first-in-class inhibitor of cytochrome P450 17A1 (CYP17A1) required for androgen biosynthesis. However, abiraterone also causes hypertension, hypokalemia, and edema, likely due in part to off-target inhibition of another steroidogenic cytochrome P450, CYP21A2. Abiraterone analogs were designed based on structural evidence that B-ring substituents may favorably interact with polar residues in binding CYP17A1 and sterically clash with residues in the CYP21A2 active site. The best analogs increased selectivity of CYP17A1 inhibition up to 84-fold compared with 6.6-fold for abiraterone. Cocrystallization with CYP17A1 validated the intended new contacts with CYP17A1 active site residues. Docking these analogs into CYP21A2 identified steric clashes that likely underlie decreased binding and CYP21A2 inhibition. Overall, these analogs may offer a clinical advantage in the form of reduced side effects.
Design a Master Plan Around CapacityUtilization for the Lab Floors in Buildings C,D and E: A Case Study for the AmericanUniversity of Bahrain
Creators: name: Alalaiwat, Ruqaya
Publisher: name: American University of Bahrain
Year: 2023
Subjects: classificationCode: 40
subject: Engineering
classificationCode: 401404
subject: Industrial engineering
classificationCode: 401001
subject: Engineering design

description: This report is about designing a master plan to utilize 4 floors in building C, E and D in the American University of Bahrain. This project is for NDSE495A Engineering Design: Capstone Project course. Based on the provided requirements by the faculty members and he Facilities’ Director a master plan was designed. The first floor of building C will have the Mechanical Engineering labs, two classrooms and the Robotics lab. The second floor of building C will have the Civil Engineering and Electrical labs, and two classrooms. The Security Operations Center, Network Operations Center, Advanced PC lab and the Large PC lab will be on the second floor of building E. Half of second floor of building D will be for faculty offices and the other half was kept for future development as there are no needs. However, it is designated for the College of Multimedia and Design. It is recommended to open the Material, Solid Mechanics, Fluid Mechanics, Control Systems, Mechanical and Thermal Systems labs, and the large PC room within 6 to 12 months. It is recommended to utilize Geotechnical Engineering lab, Security Operations Center (SOC), Network Operation Center (NOC) and the advanced PC lab within 1 to 2 years. It is suggested that the robotics lab be opened after two years as well as the area for future development.
Additional file 1 of Oral hygiene habits and possible transmission of COVID-19 among cohabitants
Creators: name: González-Olmo, María José
name: Delgado-Ramos, Bendición
name: Ruiz-Guillén, Ana
name: Romero-Maroto, Martín
name: Carrillo-Díaz, María
Publisher: name: figshare
Year: 2020
Subjects: subject: Space Science
subject: Neuroscience
subject: Biotechnology
subject: Cancer
subject: 110309 Infectious Diseases
subject: FOS: Health sciences
subject: Computational Biology

description: Questionnaire of oral hygiene habits used for research in Spanish and translated into English.
Interaction Induced Directed Transport in AC-Driven Periodic Potentials
Creators: name: Liebchen, Benno
name: Schmelcher, Peter
Publisher: name: arXiv
Year: 2015
Subjects: subject: Pattern Formation and Solitons (nlin.PS)
subject: Other Condensed Matter (cond-mat.other)
subject: Quantum Gases (cond-mat.quant-gas)
subject: FOS: Physical sciences

description: We demonstrate that repulsive power law interactions can induce directed transport of particles in dissipative, ac-driven periodic potentials, in regimes where the underlying noninteracting system exhibits localized oscillations. Contrasting the well-established single particle ratchet mechanism, this interaction induced transport is based on the collective behaviour of the interacting particles yielding a spatiotemporal nonequilibrium pattern comprising persistent travelling excitations.
Additional file 4 of The effect of the inclusion of trunk-strengthening exercises to a multimodal exercise program on physical activity levels and psychological functioning in older adults: secondary data analysis of a randomized controlled trial
Creators: name: Shahtahmassebi, Behnaz
name: Hatton, Jacinta
name: Hebert, Jeffrey J.
name: Hecimovich, Mark
name: Correia, Helen
name: Fairchild, Timothy J.
Publisher: name: figshare
Year: 2022
Subjects: subject: Biochemistry
subject: Medicine
subject: Physiology
subject: FOS: Biological sciences
subject: Immunology
subject: FOS: Clinical medicine
subject: Developmental Biology
subject: Cancer
subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: Additional file 4: Table S4. Changes in physical activity and sedentary behavior in response to the exercise program and detraining.
Additional file 5 of The effect of the inclusion of trunk-strengthening exercises to a multimodal exercise program on physical activity levels and psychological functioning in older adults: secondary data analysis of a randomized controlled trial
Creators: name: Shahtahmassebi, Behnaz
name: Hatton, Jacinta
name: Hebert, Jeffrey J.
name: Hecimovich, Mark
name: Correia, Helen
name: Fairchild, Timothy J.
Publisher: name: figshare
Year: 2022
Subjects: subject: Biochemistry
subject: Medicine
subject: Physiology
subject: FOS: Biological sciences
subject: Immunology
subject: FOS: Clinical medicine
subject: Developmental Biology
subject: Cancer
subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: Additional file 5: Table S5. Changes in psychological outcomes in response to the exercise program and detraining.
Every bordered Riemann surface is a complete conformal minimal surface bounded by Jordan curves
Creators: name: Alarcon, Antonio
name: Drnovsek, Barbara Drinovec
name: Forstneric, Franc
name: Lopez, Francisco J.
Publisher: name: arXiv
Year: 2015
Subjects: subject: Differential Geometry (math.DG)
subject: FOS: Mathematics
subject: Primary: 53A10, Secondary: 32B15, 32E30, 32H02

description: In this paper we find approximate solutions of certain Riemann-Hilbert boundary value problems for minimal surfaces in $\mathbb{R}^n$ and null holomorphic curves in $\mathbb{C}^n$ for any $n\ge 3$. With this tool in hand we construct complete conformally immersed minimal surfaces in $\mathbb{R}^n$ which are normalized by any given bordered Riemann surface and have Jordan boundaries. We also furnish complete conformal proper minimal immersions from any given bordered Riemann surface to any smoothly bounded, strictly convex domain of $\mathbb{R}^n$ which extend continuously up to the boundary; for $n\ge 5$ we find embeddings with these properties.
description: Proc. London Math. Soc., in press
(502527) Maria Octavia Mansell (otherwise Henderson)
Creators: name: Professions, Victorian
Publisher: name: University of Oxford
Year: 2022
Subjects: subject: 220201 Business and Labour History
subject: FOS: Philosophy, ethics and religion
subject: History
subject: 140203 Economic History
subject: FOS: Economics and business

description: This three-year research project began in January 2014 and investigated whether, during the Victorian period, the professions formed a distinct self-sustaining social group with its own mores and values. The project looked at 16,000 individuals drawn from census data for Alnwick, Brighton, Bristol, Dundee, Greenock, Leeds, Merthyr Tydfil, Morpeth, and Winchester. The research project was funded by the UK Economic & Social Research Council and was based at the Universities of Oxford and Northumbria.
(502533) Ashley Francis Brereton
Creators: name: Professions, Victorian
Publisher: name: University of Oxford
Year: 2022
Subjects: subject: 220201 Business and Labour History
subject: FOS: Philosophy, ethics and religion
subject: History
subject: 140203 Economic History
subject: FOS: Economics and business

description: This three-year research project began in January 2014 and investigated whether, during the Victorian period, the professions formed a distinct self-sustaining social group with its own mores and values. The project looked at 16,000 individuals drawn from census data for Alnwick, Brighton, Bristol, Dundee, Greenock, Leeds, Merthyr Tydfil, Morpeth, and Winchester. The research project was funded by the UK Economic & Social Research Council and was based at the Universities of Oxford and Northumbria.
Additional file 1 of The impact of hypothetical PErsonalised Risk Information on informed choice and intention to undergo Colorectal Cancer screening colonoscopy in Scotland (PERICCS)—a randomised controlled trial
Creators: name: Digby, Jayne
name: O’Carroll, Ronan E.
name: Chambers, Julie A.
name: Steele, Robert J. C.
Publisher: name: figshare
Year: 2020
Subjects: Biotechnology
Cancer
Science Policy

description: Additional file 1. Scenario letters booklet for numerical risk study arm; shows three imaginary bowel screening result letters with a numerical risk of having colorectal cancer, along with some short questions to complete.
(502534) Elizabeth Brereton
Creators: name: Professions, Victorian
Publisher: name: University of Oxford
Year: 2022
Subjects: subject: 220201 Business and Labour History
subject: FOS: Philosophy, ethics and religion
subject: History
subject: 140203 Economic History
subject: FOS: Economics and business

description: This three-year research project began in January 2014 and investigated whether, during the Victorian period, the professions formed a distinct self-sustaining social group with its own mores and values. The project looked at 16,000 individuals drawn from census data for Alnwick, Brighton, Bristol, Dundee, Greenock, Leeds, Merthyr Tydfil, Morpeth, and Winchester. The research project was funded by the UK Economic & Social Research Council and was based at the Universities of Oxford and Northumbria.
Additional file 2 of The impact of hypothetical PErsonalised Risk Information on informed choice and intention to undergo Colorectal Cancer screening colonoscopy in Scotland (PERICCS)—a randomised controlled trial
Creators: name: Digby, Jayne
name: O’Carroll, Ronan E.
name: Chambers, Julie A.
name: Steele, Robert J. C.
Publisher: name: figshare
Year: 2020
Subjects: Biotechnology
Cancer
Science Policy

description: Additional file 2. Scenario letters booklet for categorical risk study arm; shows three imaginary bowel screening result letters with a categorical risk of having colorectal cancer, along with some short questions to complete.
(502520) George Norton
Creators: name: Professions, Victorian
Publisher: name: University of Oxford
Year: 2022
Subjects: subject: 220201 Business and Labour History
subject: FOS: Philosophy, ethics and religion
subject: History
subject: 140203 Economic History
subject: FOS: Economics and business

description: This three-year research project began in January 2014 and investigated whether, during the Victorian period, the professions formed a distinct self-sustaining social group with its own mores and values. The project looked at 16,000 individuals drawn from census data for Alnwick, Brighton, Bristol, Dundee, Greenock, Leeds, Merthyr Tydfil, Morpeth, and Winchester. The research project was funded by the UK Economic & Social Research Council and was based at the Universities of Oxford and Northumbria.
Electronic structure and crystal phase stability of palladium hydrides
Creators: name: Houari, Abdesalem
name: Matar, Samir F.
name: Eyert, Volker
Publisher: name: arXiv
Year: 2014
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability of all structures as well as the electronic and chemical bonding properties are addressed. For the monohydride, taking into account the zero-point energy is important to identify the octahedral Pd-H arrangement with its larger voids and, hence, softer hydrogen vibrational modes as favorable over the tetrahedral arrangement as found in the zincblende and wurtzite structures. Stabilization of the rocksalt structure is due to strong bonding of the 4d and 1s orbitals, which form a characteristic split-off band separated from the main d-band group. Increased filling of the formerly pure d states of the metal causes strong reduction of the density of states at the Fermi energy, which undermines possible long-range ferromagnetic order otherwise favored by strong magnetovolume effects. For the dihydride, octahedral Pd-H arrangement as realized e.g. in the pyrite structure turns out to be unstable against tetrahedral arrangement as found in the fluorite structure. Yet, from both heat of formation and chemical bonding considerations the dihydride turns out to be less favorable than the monohydride. Finally, the vacancy ordered defect phase Pd3H4 follows the general trend of favouring the octahedral arrangement of the rocksalt structure for Pd:H ratios less or equal to one.
description: 11 pages, 10 figures
(502521) Robert Langton
Creators: name: Professions, Victorian
Publisher: name: University of Oxford
Year: 2022
Subjects: subject: 220201 Business and Labour History
subject: FOS: Philosophy, ethics and religion
subject: History
subject: 140203 Economic History
subject: FOS: Economics and business

description: This three-year research project began in January 2014 and investigated whether, during the Victorian period, the professions formed a distinct self-sustaining social group with its own mores and values. The project looked at 16,000 individuals drawn from census data for Alnwick, Brighton, Bristol, Dundee, Greenock, Leeds, Merthyr Tydfil, Morpeth, and Winchester. The research project was funded by the UK Economic & Social Research Council and was based at the Universities of Oxford and Northumbria.
Lessons from the operation of the "Penning-Fluorescent" TPC and prospects
Creators: name: Gonzalez-Diaz, Diego
name: Aznar, F.
name: Castel, J.
name: Cebrian, S.
name: Dafni, T.
name: Garcia, J. A.
name: Garza, J. G.
name: Gomez, H.
name: Herrera, D. C.
name: Iguaz, F. J.
name: Irastorza, I. G.
name: Lagraba, A.
name: Luzon, G.
name: Rodriguez, A.
name: Ruiz-Choliz, E.
name: Segui, L.
name: Ferrer-Ribas, A. Tomas E.
name: Giomataris, I.
Publisher: name: arXiv
Year: 2015
Subjects: subject: Instrumentation and Detectors (physics.ins-det)
subject: FOS: Physical sciences

description: We have recently reported the development of a new type of high-pressure Xenon time projection chamber operated with an ultra-low diffusion mixture and that simultaneously displays Penning effect and fluorescence in the near-visible region (300 nm). The concept, dubbed `Penning-Fluorescent' TPC, allows the simultaneous reconstruction of primary charge and scintillation with high topological and calorimetric fidelity.
Mucosal-associated invariant and γδ T cell subsets respond to initial Mycobacterium tuberculosis infection
Creators: name: Glickman, M.S.
name: Li, K.
name: Bhattarai, S.K.
name: Bean, J.
name: Vorkas, C.K.
name: Adamow, M.
name: Wong, P.
name: Bucci, V.
name: Juste, M.A.J.
name: Wipperman, M.F.
name: Fitzgerald, D.W.
name: Aubé, J.
Publisher: name: NLM (Medline)
Year: 2018

description: Innate immune responses that control early Mtb infection are poorly understood, but understanding these responses may inform vaccination and immunotherapy strategies. Innate T cells that respond to conserved bacterial ligands such as mucosal-associated invariant T (MAIT) and γδ T cells are prime candidates to mediate these early innate responses but have not been examined in subjects who have been recently exposed to Mtb. We recruited a cohort living in the same household with an active tuberculosis (TB) case and examined the abundance and functional phenotypes of 3 innate T cell populations reactive to M. tuberculosis: γδ T, invariant NK T (iNKT), and MAIT cells. Both MAIT and γδ T cells from subjects with Mtb exposure display ex vivo phenotypes consistent with recent activation. However, both MAIT and γδ T cell subsets have distinct response profiles, with CD4+ MAIT and γδ T cells accumulating after infection. Examination of exposed but uninfected contacts demonstrates that resistance to initial infection is accompanied by robust MAIT cell CD25 expression and granzyme B production coupled with a depressed CD69 and IFNγ response. Finally, we demonstrate that MAIT cell abundance and function correlate with the abundance of specific gut microbes, suggesting that responses to initial infection may be modulated by the intestinal microbiome.
Additional file 3 of The impact of hypothetical PErsonalised Risk Information on informed choice and intention to undergo Colorectal Cancer screening colonoscopy in Scotland (PERICCS)—a randomised controlled trial
Creators: name: Digby, Jayne
name: O’Carroll, Ronan E.
name: Chambers, Julie A.
name: Steele, Robert J. C.
Publisher: name: figshare
Year: 2020
Subjects: Biotechnology
Cancer
Science Policy

description: Additional file 3. Scenario letters booklet for control group (positive result letter) study arm; shows the current letter sent to Scottish Bowel Screening participants following a positive screening result.
Structure-activity investigation of a G protein-biased agonist reveals molecular determinants for biased signaling of the D2 dopamine receptor
Creators: name: Su, P.
name: Lin, D.-T.
name: Moritz, A.E.,
name: Laporte, S.A.
name: Liu, F.
name: Namkung, Y.
name: Frankowski, K.J.
name: Free, R.B.
name: Li, Y.
name: Vekariya, R.H.
name: Chun, L.S.
name: Aubé, J.
name: Sibley, D.R.
Publisher: name: Frontiers Media S.A.
Year: 2018

description: The dopamine D2 receptor (D2R) is known to elicit effects through activating two major signaling pathways mediated by either G proteins (Gi/o) or β-arrestins. However, the specific role of each pathway in physiological or therapeutic activities is not known with certainty. One approach to the dissection of these pathways is through the use of drugs that can selectively modulate one pathway vs. the other through a mechanism known as functional selectivity or biased signaling. Our laboratory has previously described a G protein signaling-biased agonist, MLS1547, for the D2R using a variety of in vitro functional assays. To further evaluate the biased signaling activity of this compound, we investigated its ability to promote D2R internalization, a process known to be mediated by β-arrestin. Using multiple cellular systems and techniques, we found that MLS1547 promotes little D2R internalization, which is consistent with its inability to recruit β-arrestin. Importantly, we validated these results in primary striatal neurons where the D2R is most highly expressed suggesting that MLS1547 will exhibit biased signaling activity in vivo. In an effort to optimize and further explore structure-activity relationships (SAR) for this scaffold, we conducted an iterative chemistry campaign to synthesize and characterize novel analogs of MLS1547. The resulting analysis confirmed previously described SAR requirements for G protein-biased agonist activity and, importantly, elucidated new structural features that are critical for agonist efficacy and signaling bias of the MLS1547 scaffold. One of the most important determinants for G protein-biased signaling is the interaction of a hydrophobic moiety of the compound with a defined pocket formed by residues within transmembrane five and extracellular loop two of the D2R. These results shed new light on the mechanism of biased signaling of the D2R and may lead to improved functionally-selective molecules.
Additional file 4 of The impact of hypothetical PErsonalised Risk Information on informed choice and intention to undergo Colorectal Cancer screening colonoscopy in Scotland (PERICCS)—a randomised controlled trial
Creators: name: Digby, Jayne
name: O’Carroll, Ronan E.
name: Chambers, Julie A.
name: Steele, Robert J. C.
Publisher: name: figshare
Year: 2020
Subjects: Biotechnology
Cancer
Science Policy

description: Additional file 4. Bowel Screening Test Booklet; the current leaflet provided to Scottish Bowel Screening Participants at the time of screening invitation to explain the benefits of participating in screening.
Hexafluoroisopropanol and Acetyl Chloride Promoted Catalytic Hydroarylation with Phenols
Creators: name: Koshlap, K.M.
name: Roy, S.
name: Aubé, J.
name: Motiwala, H.F.
Publisher: name: Wiley-VCH Verlag
Year: 2018

description: We report a catalytic hydroarylation method to convert phenols to dihydrocoumarins in hexafluoroisopropanol (HFIP) using acid generated from sub-stoichiometric amounts of acetyl chloride as catalyst. Attractive elements include easy set-up and isolation, and applicability to a range of phenols including natural product substrates.
Natural product derivative Gossypolone inhibits Musashi family of RNA-binding proteins
Creators: name: Karanicolas, J.
name: Larsen, S.
name: Marquez, R.T.
name: Aubé, J.
name: Gao, P.
name: Lan, L.
name: De Guzman, R.N.
name: Smith, A.R.
name: Rogers, S.
name: Yu, J.
name: Neufeld, K.L.
name: Wu, X.
name: Liu, H.
name: Appelman, C.
name: Gowthaman, R.
name: Liu, F.Y.
name: Xu, L.
Publisher: name: BioMed Central Ltd.
Year: 2018

description: Background: The Musashi (MSI) family of RNA-binding proteins is best known for the role in post-transcriptional regulation of target mRNAs. Elevated MSI1 levels in a variety of human cancer are associated with up-regulation of Notch/Wnt signaling. MSI1 binds to and negatively regulates translation of Numb and APC (adenomatous polyposis coli), negative regulators of Notch and Wnt signaling respectively. Methods: Previously, we have shown that the natural product (-)-gossypol as the first known small molecule inhibitor of MSI1 that down-regulates Notch/Wnt signaling and inhibits tumor xenograft growth in vivo. Using a fluorescence polarization (FP) competition assay, we identified gossypolone (Gn) with a > 20-fold increase in Ki value compared to (-)-gossypol. We validated Gn binding to MSI1 using surface plasmon resonance, nuclear magnetic resonance, and cellular thermal shift assay, and tested the effects of Gn on colon cancer cells and colon cancer DLD-1 xenografts in nude mice. Results: In colon cancer cells, Gn reduced Notch/Wnt signaling and induced apoptosis. Compared to (-)-gossypol, the same concentration of Gn is less active in all the cell assays tested. To increase Gn bioavailability, we used PEGylated liposomes in our in vivo studies. Gn-lip via tail vein injection inhibited the growth of human colon cancer DLD-1 xenografts in nude mice, as compared to the untreated control (P < 0.01, n = 10). Conclusion: Our data suggest that PEGylation improved the bioavailability of Gn as well as achieved tumor-targeted delivery and controlled release of Gn, which enhanced its overall biocompatibility and drug efficacy in vivo. This provides proof of concept for the development of Gn-lip as a molecular therapy for colon cancer with MSI1/MSI2 overexpression.
Computer Simulation of Convective Plasma Cells
Creators: name: Carboni, Rodrigo
name: Frutos-Alfaro, Francisco
Publisher: name: arXiv
Year: 2015
Subjects: subject: Solar and Stellar Astrophysics (astro-ph.SR)
subject: FOS: Physical sciences

description: Computer simulations of plasmas are relevant nowadays, because it helps us understand physical processes taking place in the sun and other stellar objects. We developed a program called PCell which is intended for displaying the evolution of the magnetic field in a 2D convective plasma cell with perfect conducting walls for different stationary plasma velocity fields. Applications of this program are presented. This software works interactively with the mouse and the users can create their own movies in MPEG format. The programs were written in Fortran and C. There are two versions of the program (GNUPLOT and OpenGL). GNUPLOT and OpenGL are used to display the simulation.
Identification of novel small molecule Beclin 1 mimetics activating autophagy
Creators: name: Karanicolas, J.
name: Gao, P.
name: Lewin, S.J.
name: Sun, B.
name: Yu, J.
name: Aubé, J.
name: Wu, X.
name: Roy, A.
name: Rogers, S.A.
name: Lan, L.
name: Xu, L.
Publisher: name: Impact Journals LLC
Year: 2017

description: Anti-apoptotic proteins Bcl-2 and Bcl-xL could block autophagy by binding to Beclin 1 protein, an essential inducer of autophagy. Compounds mimicking Beclin 1 might be able to disrupt Bcl-xL/2-Beclin 1 interaction, free out Beclin 1, and thus trigger autophagy. In order to identify small molecule Beclin 1 mimetics, a fluorescence polarization-based high-throughput screening of 50,316 compounds was carried out with a Z' score of 0.82 ± 0.05, and an outcome of 58 hits. After the structure analysis, three acridine analogues were unveiled and confirmed using the fluorescence polarization assay and the surface plasmon resonance assay. Moreover, a set of 17 additional acridine analogues was prepared and tested. Compound 7 showed selectivity for Bcl-xL (KD = 6.5 μM) over Bcl-2 (KD = 160 μM) protein, and potent cytotoxicity (nanomolar scale) in PC-3, PC-3a and DU145 prostate cancer cells. Furthermore, induction of autophagy was also demonstrated in PC-3 and PC-3a cells treated with some acridine compounds by LC3 conversion immunoblotting and LC3 fluorescence microscopy. These Beclin 1 mimetics will be invaluable tools for developing novel autophagy inducers, better understanding the roles of autophagy in cancer, and will contribute to cancer therapy.
A Discrete Tchebichef Transform Approximation for Image and Video Coding
Creators: name: Oliveira, P. A. M.
name: Cintra, R. J.
name: Bayer, F. M.
name: Kulasekera, S.
name: Madanayake, A.
Publisher: name: arXiv
Year: 2015
Subjects: subject: Methodology (stat.ME)
subject: Computer Vision and Pattern Recognition (cs.CV)
subject: Multimedia (cs.MM)
subject: Numerical Analysis (math.NA)
subject: Computation (stat.CO)
subject: FOS: Computer and information sciences
subject: FOS: Mathematics

description: In this paper, we introduce a low-complexity approximation for the discrete Tchebichef transform (DTT). The proposed forward and inverse transforms are multiplication-free and require a reduced number of additions and bit-shifting operations. Numerical compression simulations demonstrate the efficiency of the proposed transform for image and video coding. Furthermore, Xilinx Virtex-6 FPGA based hardware realization shows 44.9% reduction in dynamic power consumption and 64.7% lower area when compared to the literature.
description: 13 pages, 5 figures, 2 tables
Identification of galaxy cluster substructures with the Caustic method
Creators: name: Yu, Heng
name: Serra, Ana Laura
name: Diaferio, Antonaldo
name: Baldi, Marco
Publisher: name: arXiv
Year: 2015
Subjects: subject: Cosmology and Nongalactic Astrophysics (astro-ph.CO)
subject: FOS: Physical sciences

description: We investigate the power of the caustic technique for identifying substructures of galaxy clusters from optical redshift data alone. The caustic technique is designed to estimate the mass profile of galaxy clusters to radii well beyond the virial radius, where dynamical equilibrium does not hold. Two by-products of this technique are the identification of the cluster members and the identification of the cluster substructures. We test the caustic technique as a substructure detector on two samples of 150 mock redshift surveys of clusters; the clusters are extracted from a large cosmological $N$-body simulation of a $Λ$CDM model and have masses of $M_{200} \sim 10^{14} h^{-1} M_{\odot}$ and $M_{200} \sim 10^{15} h^{-1} M_{\odot}$ in the two samples. We limit our analysis to substructures identified in the simulation with masses larger than $10^{13} h^{-1} M_{\odot}$. With mock redshift surveys with 200 galaxies within $3R_{200}$, (1) the caustic technique recovers $\sim 30-50$\% of the real substructures, and (2) $\sim 15-20$\% of the substructures identified by the caustic technique correspond to real substructures of the central cluster, the remaining fraction being low-mass substructures, groups or substructures of clusters in the surrounding region, or chance alignments of unrelated galaxies. These encouraging results show that the caustic technique is a promising approach for investigating the complex dynamics of galaxy clusters.
description: 13 pages, 15 figures. Accepted for publication in ApJ
Optimization and Evaluation of Antiparasitic Benzamidobenzoic Acids as Inhibitors of Kinetoplastid Hexokinase 1
Creators: name: Aubé, J.
name: Patrick, S.L.
name: Flaherty, D.P.
name: Khan, H.
name: Morris, J.C.
name: Kahney, E.W.
name: Weiner, W.S.
name: Hackler, A.L.
name: Harris, M.T.
name: Sharlow, E.R.
name: Golden, J.E.
name: Schroeder, C.E.
Publisher: name: John Wiley and Sons Ltd
Year: 2017

description: Kinetoplastid-based infections are neglected diseases that represent a significant human health issue. Chemotherapeutic options are limited due to toxicity, parasite susceptibility, and poor patient compliance. In response, we studied a molecular-target-directed approach involving intervention of hexokinase activity—a pivotal enzyme in parasite metabolism. A benzamidobenzoic acid hit with modest biochemical inhibition of Trypanosoma brucei hexokinase 1 (TbHK1, IC50=9.1 μm), low mammalian cytotoxicity (IMR90 cells, EC50>25 μm), and no appreciable activity on whole bloodstream-form (BSF) parasites was optimized to afford a probe with improved TbHK1 potency and, significantly, efficacy against whole BSF parasites (TbHK1, IC50=0.28 μm; BSF, ED50=1.9 μm). Compounds in this series also inhibited the hexokinase enzyme from Leishmania major (LmHK1), albeit with less potency than toward TbHK1, suggesting that inhibition of the glycolytic pathway may be a promising opportunity to target multiple disease-causing trypanosomatid protozoa.
Efficient access to sp3-rich tricyclic amine scaffolds through Diels-Alder reactions of azide-containing silyloxydienes
Creators: name: Aubé, J.
name: McLeod, M.C.
Publisher: name: Elsevier Ltd
Year: 2016

description: The preparation of sp3-rich scaffolds to obtain more natural product-like libraries for incorporation into screening decks is challenging. Here, we describe the use of a Diels-Alder reaction between an enone and an azide-containing silyloxydiene to gain efficient access to complex tricyclic amine scaffolds. Derivatization of these scaffolds provided a library of 80 amines, amides, sulfonamides, quinolines and indolenines, all in >20 mg quantities and >90% purities. These library compounds displayed properties more similar to alkaloid natural products than to drugs and commercial drug-like libraries, as shown by a high proportion of sp3 carbon centers.
One-pot, regiospecific assembly of (E)-benzamidines from δ- and γ-amino acids via an intramolecular aminoquinazolinone rearrangement
Creators: name: Golden, J.E.
name: Schroeder, C.E.
name: Yao, T.
name: Neuenswander, S.A.
name: Aubé, J.
Publisher: name: Royal Society of Chemistry
Year: 2016

description: The efficient generation of novel, N-linked benzamidines resulting from a regiospecific rearrangement of quinazolinones is described. This methodology study explored reaction parameters including the effect of changing solvent and temperature, as well as varying electronic substituents on the structural core. The transformation was extensively optimized in terms of reaction conditions and scope, resulting in a protocol that consistently affords diversely functionalized amidines in high yield. The process permits regional structural derivatization that was previously inaccessible, and the multistep process was also reduced to a telescoped, five-step sequence that efficiently affords pharmacologically unique (E)-benzamidoamidines from N-BOC protected γ- and δ-amino acids.
(502517) Charles Ezra Norton
Creators: name: Professions, Victorian
Publisher: name: University of Oxford
Year: 2022
Subjects: subject: 220201 Business and Labour History
subject: FOS: Philosophy, ethics and religion
subject: History
subject: 140203 Economic History
subject: FOS: Economics and business

description: This three-year research project began in January 2014 and investigated whether, during the Victorian period, the professions formed a distinct self-sustaining social group with its own mores and values. The project looked at 16,000 individuals drawn from census data for Alnwick, Brighton, Bristol, Dundee, Greenock, Leeds, Merthyr Tydfil, Morpeth, and Winchester. The research project was funded by the UK Economic & Social Research Council and was based at the Universities of Oxford and Northumbria.
Synthesis of cyclic 1,3-diols as scaffolds for spatially directed libraries
Creators: name: Singh, G.
name: Aubé, J.
Publisher: name: Royal Society of Chemistry
Year: 2016

description: A useful design element in small molecule libraries is spatial diversity, in which binding moieties are systematically directed toward different regions of three-dimensional space. One way of achieving this is through the use of conformationally diverse scaffolds onto which various binding moieties can be placed. Such scaffolds can represent synthetic challenges of their own. In this paper, we describe a new route to chiral, cyclic 1,3-diol building blocks that features silylated dithianes as relay linchpins. These diols are subsequently used for the construction of a 24-compound pilot library bearing two amino acid residues.