Université de Lorraine

Scalable molecular dynamics with NAMD

Abstract NAMD is a parallel molecular dynamics code designed for high‐performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high‐end par...

Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in <i>Phenix</i>

Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to under...

Cardiovascular and Renal Outcomes with Empagliflozin in Heart Failure

Among patients receiving recommended therapy for heart failure, those in the empagliflozin group had a lower risk of cardiovascular death or hospitalization for heart failure th...

Real-space refinement in <i>PHENIX</i> for cryo-EM and crystallography

This article describes the implementation of real-space refinement in the phenix.real_space_refine program from the PHENIX suite. The use of a simplified refinement target funct...

Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMD is a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable perform...

Distributions of phonon lifetimes in Brillouin zones

Lattice thermal conductivities of zincblende- and wurtzite-type compounds\nwith 33 combinations of elements are calculated with the single-mode\nrelaxation-time approximation an...

Risk of Colorectal High-Grade Dysplasia and Cancer in a Prospective Observational Cohort of Patients With Inflammatory Bowel Disease

Electronic structure and properties of the Fermi surface of the superconductor LaOFeP

The electronic structure of the superconducting material LaOFeP is investigated by means of ab initio calculations using density functional theory. The concept of two-dimensiona...

Density estimation in Besov spaces

Inactivation of Poliovirus 1 and F-Specific RNA Phages and Degradation of Their Genomes by UV Irradiation at 254 Nanometers

ABSTRACT Several models (animal caliciviruses, poliovirus 1 [PV1], and F-specific RNA bacteriophages) are usually used to predict inactivation of nonculturable viruses. For the ...