13C NMR spectrum of crystalline [Rh(Acac) (CO)2]: A contribution to the discussion on [Rh(Acac) (CO)2] molecular structure in the solid state

13C MAS NMR spectrum of polycrystalline [Rh(Acac) (CO)2] (1) displays separate signals from all 7 carbon atoms: 2 doublets from CO ligand carbons along with 5 singlets from Acac carbons. GIPAW calculation of 13C shielding tensor values also revealed non-equivalence of all carbon atoms in molecule 1 in the anisotropic medium of the crystal lattice. Apparently, the C2v symmetry of molecule 1 is broken owing to the asymmetry of its contacts to the neighboring molecules. For example, the contacts O⋯HC of two CO ligands of molecule 1 to the CH group of the closest molecule in the adjacent stack are markedly different: the distances OH are 2.72 and 4.38 Å, the distances OC are 3.65 and 5.00 Å, the angles OHC are 164.9° and 126.4°

Data processing in high-performance computing systems

The paper integrates the results of a large group of authors working in different areas that are important in the scope of big data, including but not limited to: overview of the basic solutions for the development of data centers; storage and processing; decomposition of a problem into sub-problems of lower complexity (such as applying divide and conquer algorithms); models and methods allowing broad parallelism to be realized; alternative techniques for potential acceleration; programming languages; and practical applications

Calculation of the Free Energy and Cooperativity of Protein Folding

Calculation of the free energy of protein folding and delineation of its pre-organization are of foremost importance for understanding, predicting and designing biological macromolecules. Here, we introduce an energy smoothing variant of parallel tempering replica exchange Monte Carlo (REMS) that allows for efficient configurational sampling of flexible solutes under the conditions of molecular hydration. Its usage to calculate the thermal stability of a model globular protein, Trp cage TC5b, achieves excellent agreement with experimental measurements. We find that the stability of TC5b is attained through the coupled formation of local and non-local interactions. Remarkably, many of these structures persist at high temperature, concomitant with the origin of native-like configurations and mesostates in an otherwise macroscopically disordered unfolded state. Graph manifold learning reveals that the conversion of these mesostates to the native state is structurally heterogeneous, and that the cooperativity of their formation is encoded largely by the unfolded state ensemble. In all, these studies establish the extent of thermodynamic and structural pre-organization of folding of this model globular protein, and achieve the calculation of macromolecular stability ab initio, as required for ab initio structure prediction, genome annotation, and drug design

Capitalism and the sea: Sovereignty, territory and appropriation in the global ocean

This paper introduces the term ‘terraqueous territoriality’ to analyse a particular relationship between capitalism as a social formation, and the sea as a natural force. It focuses on three spaces – exclusive economic zones (EEZs), the system of ‘flags of convenience’ (FOC), and multilateral counter-piracy initiatives – as instances of capitalist states and firms seeking to transcend the geo-physical difference between firm land and fluid sea. Capital accumulation, it is argued here, seeks to territorialise the sea through forms of sovereignty and modes of appropriation drawn from experiences on land, but in doing so encounters particular tensions thereby generating distinctive spatial effects. By exploring the articulation between sovereignty, territory and appropriation in the organisation of spaces where land meets sea, the article seeks to demonstrate the value of an analytical framework that underlines the terraqueous nature of contemporary capitalism

Rethinking European integration history in light of capitalism: the case of the long 1970s

This introduction outlines the possibilities and perspectives of an intertwining between European integration history and the history of capitalism. Although debates on capitalism have been making a comeback since the 2008 crisis, to date the concept of capitalism remains almost completely avoided by historians of European integration. This introduction thus conceptualizes ‘capitalism’ as a useful analytical tool that should be used by historians of European integration and proposes three major approaches for them to do so: first, by bringing the question of social conflict, integral to the concept of capitalism, into European integration history; second, by better conceptualizing the link between European governance, Europeanization and the globalization of capitalism; and thirdly by investigating the economic, political and ideological models or doctrines that underlie European cooperation, integration, policies and institutions. Finally, the introduction addresses the question of the analytical benefits of an encounter between capitalism and European integration history, focusing on the case of the 1970s. This allows us to qualify the idea of a clear-cut rupture, and better highlight how the shift of these years resulted from a complex bargaining that took place in part at the European level

Structural Repertoire of HIV-1-Neutralizing Antibodies Targeting the CD4 Supersite in 14 Donors

The site on the HIV-1 gp120 glycoprotein that binds the CD4 receptor is recognized by broadly reactive antibodies, several of which neutralize over 90% of HIV-1 strains. To understand how antibodies achieve such neutralization, we isolated CD4-binding-site (CD4bs) antibodies and analyzed 16 co-crystal structures –8 determined here– of CD4bs antibodies from 14 donors. The 16 antibodies segregated by recognition mode and developmental ontogeny into two types: CDR H3-dominated and VH-gene-restricted. Both could achieve greater than 80% neutralization breadth, and both could develop in the same donor. Although paratope chemistries differed, all 16 gp120-CD4bs antibody complexes showed geometric similarity, with antibody-neutralization breadth correlating with antibody-angle of approach relative to the most effective antibody of each type. The repertoire for effective recognition of the CD4 supersite thus comprises antibodies with distinct paratopes arrayed about two optimal geometric orientations, one achieved by CDR H3 ontogenies and the other achieved by VH-gene-restricted ontogenies