The Changing Landscape for Stroke\ua0Prevention in AF: Findings From the GLORIA-AF Registry Phase 2

Background GLORIA-AF (Global Registry on Long-Term Oral Antithrombotic Treatment in Patients with Atrial Fibrillation) is a prospective, global registry program describing antithrombotic treatment patterns in patients with newly diagnosed nonvalvular atrial fibrillation at risk of stroke. Phase 2 began when dabigatran, the first non\u2013vitamin K antagonist oral anticoagulant (NOAC), became available. Objectives This study sought to describe phase 2 baseline data and compare these with the pre-NOAC era collected during phase 1. Methods During phase 2, 15,641 consenting patients were enrolled (November 2011 to December 2014); 15,092 were eligible. This pre-specified cross-sectional analysis describes eligible patients\u2019 baseline characteristics. Atrial fibrillation disease characteristics, medical outcomes, and concomitant diseases and medications were collected. Data were analyzed using descriptive statistics. Results Of the total patients, 45.5% were female; median age was 71 (interquartile range: 64, 78) years. Patients were from Europe (47.1%), North America (22.5%), Asia (20.3%), Latin America (6.0%), and the Middle East/Africa (4.0%). Most had high stroke risk (CHA2DS2-VASc [Congestive heart failure, Hypertension, Age  6575 years, Diabetes mellitus, previous Stroke, Vascular disease, Age 65 to 74 years, Sex category] score  652; 86.1%); 13.9% had moderate risk (CHA2DS2-VASc = 1). Overall, 79.9% received oral anticoagulants, of whom 47.6% received NOAC and 32.3% vitamin K antagonists (VKA); 12.1% received antiplatelet agents; 7.8% received no antithrombotic treatment. For comparison, the proportion of phase 1 patients (of N = 1,063 all eligible) prescribed VKA was 32.8%, acetylsalicylic acid 41.7%, and no therapy 20.2%. In Europe in phase 2, treatment with NOAC was more common than VKA (52.3% and 37.8%, respectively); 6.0% of patients received antiplatelet treatment; and 3.8% received no antithrombotic treatment. In North America, 52.1%, 26.2%, and 14.0% of patients received NOAC, VKA, and antiplatelet drugs, respectively; 7.5% received no antithrombotic treatment. NOAC use was less common in Asia (27.7%), where 27.5% of patients received VKA, 25.0% antiplatelet drugs, and 19.8% no antithrombotic treatment. Conclusions The baseline data from GLORIA-AF phase 2 demonstrate that in newly diagnosed nonvalvular atrial fibrillation patients, NOAC have been highly adopted into practice, becoming more frequently prescribed than VKA in Europe and North America. Worldwide, however, a large proportion of patients remain undertreated, particularly in Asia and North America. (Global Registry on Long-Term Oral Antithrombotic Treatment in Patients With Atrial Fibrillation [GLORIA-AF]; NCT01468701

Eckart axis conditions, Gauss’ principle of least constraint, and the optimal superposition of molecular structures

International audienceThe relation of the Eckart axis conditions for polyatomic vibrating molecules to the problem of optimal superposition of molecular structures has been pointed out recently J. Chem. Phys. 122, 224105 2005. Here, it is shown that both problems are intimately related to Gauss' principle of least constraint, for which a concise derivation is presented. In the context of this article, Gauss' principle leads to a rotational superposition problem of the unconstrained atomic displacements and the corresponding displacements due to a molecular rigid-body motion. The Eckart axis conditions appear here as necessary conditions for a minimum of the constraint function. The importance of Eckart's problem for extracting the internal motions of macromolecules from simulated molecular dynamics trajectories is pointed out, and it is shown how the case of coarse-grained sampled trajectories can be treated

Comment on "Fast Determination of the Optimal Rotational Matrix for Macromolecular Superpositions" [J. Comp. Chem. 31, 1561 (2010)]

International audienceRecently Liu et al. published a fast algorithm to solve the eigenvector problem arising in the quaternion-based method for the rotational superposition of molecular structures (J Comput Chem 2010, 31, 1561.). In this Comment, it is shown that the construction of the 4 x 4 matrix to be diagonalized-and not the diagonalization itself-represents the dominating part of the computational effort for the quaternion-based solution of the rotational superposition problem if molecules with more than about 100 atoms are considered

Comment on “Fast determination of the optimal rotational matrix for macromolecular superpositions” [J. Comp. Chem. 31, 1561 (2010)]

International audienceRecently Liu et al. published a fast algorithm to solve the eigenvector problem arising in the quaternion-based method for the rotational superposition of molecular structures (J Comput Chem 2010, 31, 1561.). In this Comment, it is shown that the construction of the 4 x 4 matrix to be diagonalized-and not the diagonalization itself-represents the dominating part of the computational effort for the quaternion-based solution of the rotational superposition problem if molecules with more than about 100 atoms are considered

Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem

International audienceThe paper describes an approach to anomalous diffusion within the framework of the generalized Langevin equation. Using a Tauberian theorem for Laplace transforms due to Hardy, Littlewood, and Karamata, generalized Kubo relations for the relevant transport coefficients are derived from the asymptotic form of the mean square displacement. In a second step conditions for anomalous diffusion are derived for the asymptotic forms of the velocity autocorrelation function and the associated memory function. Both spatially unconfined and confined diffusion processes are considered. The results are illustrated with semi-analytical examples

Generalized Euler equations for linked rigid bodies

International audienceWe derive the equations of motion for linked rigid bodies from Lagrange mechanics and from Gauss's principle of least constraint. The rotational motion of the subunits is described in terms of quaternion parameters and angular velocities. Different types of joints can be incorporated via axis constraints for the angular velocities. The resulting equations of motion are generalizations of the Euler equations of motion for a single rotor

ScrewFit: Combining localization and description of protein secondary structure

International audienceA new application of the ScrewFit algorithm [Kneller & Calligari (2006), Acta Cryst. D62, 302-311] is presented which adds the detection of protein secondary-structure elements to their detailed geometrical description in terms of a curve with intrinsic torsion. The extension is based on confidence and persistence criteria for the ScrewFit parameters which are established by analyzing the structural fluctuations of standard motifs in the SCOP fold classes. The agreement with the widely used DSSP method is comparable with the general consensus among other methods in the literature. This combination of secondary-structure detection and analysis is illustrated for the enzyme adenylate kinase