Stereogenic and Conformational Properties of Medium-sized Benzo-fused N-Heterocycle Atropisomers

2021 ◽  
Author(s):  
Lillian Anne de Ceuninck van Capelle ◽  
James Macdonald ◽  
Christopher James Timothy Hyland
Keyword(s):  
Core Structure ◽  
Diverse Range ◽  
Bond Rotation ◽  
Conformational Properties ◽  
Stereochemical Properties

Medium-sized benzo-fused N-heterocycles – a core structure in several important pharmaceuticals – have a diverse range of interesting conformational and stereochemical properties which arise from restricted bond rotation in the...

A non-empirical SCF-MO study on the conformational properties and asymmetric deformations of dimethyl sulfoxide

1980 ◽  
Vol 58 (6) ◽  
pp. 559-566 ◽  
Author(s):  
Paul G. Mezey ◽  
Anil Kapur
Keyword(s):  
Dimethyl Sulfoxide ◽  
Dmso Molecule ◽  
Basis Sets ◽  
Orbital Method ◽  
Gaussian Basis Sets ◽  
Bond Rotation ◽  
Biochemical Effects ◽  
Pyramidal Inversion ◽  
Conformational Properties ◽  
Experimental Geometry

Conformational properties of dimethyl sulfoxide (DMSO) have been studied by abinitio molecular orbital method, using various gaussian basis sets. Polarization d functions are essential in reproducing the correct experimental geometry. Barriers to pyramidal inversion on sulfur and Me—S bond rotation have been calculated. The calculated asymmetric S—Me stretching potential indicates that minor intermolecular interactions may cause considerable geometric distortions in the DMSO molecule. These distortions are likely to contribute to the versatile biochemical effects of DMSO.

scholarly journals Towards a realistic explosion landscape for binary population synthesis

2020 ◽  
Vol 499 (2) ◽  
pp. 2803-2816 ◽  
Author(s):  
Rachel A Patton ◽  
Tuguldur Sukhbold
Keyword(s):  
Initial Conditions ◽  
Massive Stars ◽  
Core Structure ◽  
Core Collapse ◽  
Population Synthesis ◽  
Diverse Range ◽  
Sample Application ◽  
Helium Star ◽  
Crucial Ingredient

ABSTRACT A crucial ingredient in population synthesis studies involving massive stars is the determination of whether they explode or implode in the end. While the final fate of a massive star is sensitive to its core structure at the onset of collapse, the existing binary population synthesis studies do not reach core collapse. Instead, they employ simple prescriptions to infer their final fates without knowing the pre-supernova core structure. We explore a potential solution to this problem by treating the carbon-oxygen (CO) core independently from the rest of the star. Using the implicit hydrodynamics code $\mathrm{\tt {KEPLER}}$, we have computed an extensive grid of 3496 CO-core models from a diverse range of initial conditions, each evolved from carbon ignition until core collapse. The final core structure, and thus the explodability, varies non-monotonically and depends sensitively on both the mass and initial composition of the CO core. Although bare CO cores are not perfect substitutes for cores embedded in massive stars, our models compare well both with $\mathrm{\tt {MESA}}$ and full hydrogenic and helium star calculations. Our results can be used to infer the pre-supernova core structures from population synthesis estimates of CO-core properties, thus to determine the final outcomes based on the results of modern neutrino-driven explosion simulations. A sample application is presented for a population of Type-IIb supernova progenitors.

Functional amyloid: widespread in Nature, diverse in purpose

2014 ◽  
Vol 56 ◽  
pp. 207-219 ◽  
Author(s):  
Chi L.L. Pham ◽  
Ann H. Kwan ◽  
Margaret Sunde
Keyword(s):  
Spider Silk ◽  
Epigenetic Inheritance ◽  
Fibrillar Structure ◽  
Cytoplasmic Polyadenylation ◽  
Functional Amyloid ◽  
Interacting Protein ◽  
Diverse Range ◽  
Element Binding Protein ◽  
Functional Amyloids ◽  
Micro Organisms

Amyloids are insoluble fibrillar protein deposits with an underlying cross-β structure initially discovered in the context of human diseases. However, it is now clear that the same fibrillar structure is used by many organisms, from bacteria to humans, in order to achieve a diverse range of biological functions. These functions include structure and protection (e.g. curli and chorion proteins, and insect and spider silk proteins), aiding interface transitions and cell–cell recognition (e.g. chaplins, rodlins and hydrophobins), protein control and storage (e.g. Microcin E492, modulins and PMEL), and epigenetic inheritance and memory [e.g. Sup35, Ure2p, HET-s and CPEB (cytoplasmic polyadenylation element-binding protein)]. As more examples of functional amyloid come to light, the list of roles associated with functional amyloids has continued to expand. More recently, amyloids have also been implicated in signal transduction [e.g. RIP1/RIP3 (receptor-interacting protein)] and perhaps in host defence [e.g. aDrs (anionic dermaseptin) peptide]. The present chapter discusses in detail functional amyloids that are used in Nature by micro-organisms, non-mammalian animals and mammals, including the biological roles that they play, their molecular composition and how they assemble, as well as the coping strategies that organisms have evolved to avoid the potential toxicity of functional amyloid.

Diverse Range

1972 ◽  
Vol 17 (4) ◽  
pp. 213-214
Author(s):  
WILLIAM F. BATTIG
Keyword(s):  
Diverse Range

The conformational properties of calix[4]arenes 1h NMR and molecular mechanics calculations

1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
1H Nmr ◽  
Molecular Mechanics Calculations ◽  
Conformational Properties

CORE STRUCTURE OF 90° PARTIAL DISLOCATIONS IN DIAMOND

1983 ◽  
Vol 44 (C4) ◽  
pp. C4-37-C4-42 ◽  
Author(s):  
K. W. Lodge ◽  
A. Lapiccirella ◽  
N. Tomassini ◽  
S. L. Altmann
Keyword(s):  
Core Structure ◽  
Partial Dislocations

CORE STRUCTURE OF CSL BOUNDARIES IN NiO

1988 ◽  
Vol 49 (C5) ◽  
pp. C5-251-C5-256 ◽  
Author(s):  
K. L. MERKLE ◽  
J. F. REDDY ◽  
C. L. WILEY ◽  
D. J. SMITH
Keyword(s):  
Core Structure

Book Review

2014 ◽  
Vol 11 (3) ◽  
pp. 387-390
Author(s):  
Antonina Levatino
Keyword(s):  
Control Strategies ◽  
Human Mobility ◽  
Diverse Range ◽  
Transnational Mobility ◽  
Migration Management ◽  
Nation States ◽  
Migration Control ◽  
Political Economic ◽  
Controversial Nature

Martin Geiger & Antoine Pécoud (eds.), Disciplining the Transnational Mobility of People, Palgrave Macmillan, 2013, 271 pp., (ISBN 978-1-137-26306-3).In the last decades a very diverse range of initiatives have been undertaken in order to intensify and diversify the ways human mobility is managed and restricted. This trend towards a ‘diversification’ of the migration control strategies stems from the increased awareness by the nation-states of the profoundly controversial nature of the migration management enterprise because of its political, economic, social and moral implications.

Nine Centuries of Man

2017 ◽  
Keyword(s):  
Twentieth Century ◽  
Diverse Range ◽  
Gender Expectations ◽  
Court Records ◽  
The Past ◽  
Wide Range ◽  
Police Reports ◽  
Late Twentieth ◽  
Scottish History ◽  
Late Twentieth Century

What did it mean to be a man in Scotland over the past nine centuries? Scotland, with its stereotypes of the kilted warrior and the industrial ‘hard man’, has long been characterised in masculine terms, but there has been little historical exploration of masculinity in a wider context. This interdisciplinary collection examines a diverse range of the multiple and changing forms of masculinities from the late eleventh to the late twentieth century, exploring the ways in which Scottish society through the ages defined expectations for men and their behaviour. How men reacted to those expectations is examined through sources such as documentary materials, medieval seals, romances, poetry, begging letters, police reports and court records, charity records, oral histories and personal correspondence. Focusing upon the wide range of activities and roles undertaken by men – work, fatherhood and play, violence and war, sex and commerce – the book also illustrates the range of masculinities that affected or were internalised by men. Together, the chapters illustrate some of the ways Scotland’s gender expectations have changed over the centuries and how, more generally, masculinities have informed the path of Scottish history

Diversity and Integration in Private International Law

2019 ◽  
Keyword(s):  
South America ◽  
International Law ◽  
Value Systems ◽  
Private International Law ◽  
Diverse Range ◽  
Cross Border ◽  
Wide Range ◽  
Depth Analysis ◽  
And Shifts ◽  
Substantive Law

This book opens a cross-regional dialogue and shifts the Eurocentric discussion on diversity and integration to a more inclusive engagement with South America in private international law issues. It promotes a contemporary vision of private international law as a discipline enabling legal interconnectivity, with the potential to transcend its disciplinary boundaries to further promote the reality of cross-border integration, with its focus on the ever-increasing cross-border mobility of individuals. Private international law embraces legal diversity and pluralism. Different legal traditions continue to meet, interact and integrate in different forms, at the national, regional and international levels. Different systems of substantive law couple with divergent systems of private international law (designed to accommodate the former in cross-border situations). This complex legal landscape impacts individuals and families in cross-border scenarios, and international commerce broadly conceived. Private international law methodologies and techniques offer means for the coordination of this constellation of legal orders and value systems in cross-border situations. Bringing together world-renowned academics and experienced private international lawyers from a wide range of jurisdictions in Europe and South America, this edited collection focuses on the connective capabilities of private international law in bridging and balancing legal diversity as a corollary for the development of integration. The book provides in-depth analysis of the role of private international law in dealing with legal diversity across a diverse range of topics and jurisdictions.

Sign in / Sign up

Export Citation Format

Share Document