In Finite Element Methods for solving electromagnetic problems, the use of Nédélec Elements has become very popular. In fact, Nédélec Elements are often said to be a cure to many difficulties that are encountered, particularly ...

We are optimizing a force-field to be used with our coarsegrained protein model for the recognition of protein -protein binding. We have found that, apart from ranking correctly the ligand-receptor conformations generated ...

Exascale performance will require massive parallelism and asynchronous execution (DARPA, DOE, EESI2). The former pertains to the design choice to increase hardware performance through growing core counts. The latter ensures ...

Due to the complexity and crucial role of an Emergency Department (ED) in the healthcare system. The ability to more accurately represent, simulate and predict performance of ED will be invaluable for decision makers ...

Different mutagenic effects are generated by DNA oxidation that implies the formation of radical cation states (socalled holes) on purine nucleobases in the π stack. The interaction of DNA with proteins may protect DNA ...

Knowing the precise 3D-structure of a protein is crucial to understand its functional mechanism at the molecular level and to develop new pharmacological agents to targeting it. Nowadays only a few hundred integral ...

This work develops strategies for adapting a particle-in-cell code to heterogeneous computer architectures and, in particular, to an ARM-based prototype of the Mont-Blanc project using OmpSs programming model and the ...

Critical Real-Time Embedded Systems (CRTES) feature performance-demanding functionality. High-performance hardware and complex software can provide such functionality, but the use of aggressive technology challenges ...

The Western Mediterranean tectonic setting and history is studied by means of three-dimensional numerical models. Goals are to understand its dynamics and to test the feasibility of a doublepolarity subduction process ...

In the present work a full-dimensional study of the dynamics of a hydrogen molecule confined in a narrow Single-walled Carbon Nanotube (SWCNT) is performed by using the Multi-configurational Time-dependent Hartree ...

Proteins form the executive machinery underlying all the biological processes that occur within and between cells, from DNA replication to protein degradation. Although genome-scale technologies enable to clarify their ...

Biological structures are stabilized by a variety of noncovalent interactions, such as hydrogen bonds, π –stacking, salt bridges or hydrophobic interactions. Besides hydrogen bonds and π– stacking, cation–π interactions ...

We combine Rayleigh wave ellipticity, or H/V (horizontal to vertical) amplitude ratios, measurements obtained using teleseismic earthquake recordings and ambient noise cross correlations to provide improved constraints ...

Twenty-first century parallel programming models are becoming real complex due to the diversity of architectures they need to target (Multi- and Many-cores, GPUs, FPGAs, etc.). What if we could use one programming model ...

The nosocomial infection is a special kind of infection that is caused by microorganisms acquired inside a hospital. In the daily care process of an emergency department, the interactions between patients and sanitary ...

A first version of a cardiovascular coupled model is presented. The modelling tools are Alya, the BSC tool for biomechanical simulations; and ADAN55, the LNCC model of the arterial blood flow. The former solves the ...

Computing binding free energies has great implications in drug design. Using PELE technique, it has been shown that one can get quick and accurate estimations by means of a Markov state model3. We improved our methodology ...

Software Defined Data Center (SDDC) provides more resource management flexibility since everything is defined as a software, including the network as Software Defined Network (SDN).Typically, cloud providers overlook ...

Cytoglobin (Cygb) is a novel member of the globin family in man, but there is no clear evidence about its biological function. Cygb exhibits a highly complex ligand rebinding kinetics, which agrees with the structural ...

Array-type reductions represent a frequently occurring algorithmic pattern in many scientific applications. A special case occurs if array elements are accessed in a non-linear, often random manner, which makes their ...

Currently, there is an increasing interest about the cloud platform by the High Performance Computing (HPC) community, and the Parallel Input/Output (I/O) for High Performance Systems is not an exception. However, in ...