Cray Constructs Powerful Chemistry

In situ click chemistry: a powerful means for lead discovery.

Combinatorial chemistry and parallel synthesis are important and regularly applied tools for lead identification and optimisation, although they are often accompanied by challenges related to the efficiency of library synthesis and the purity of the compound library. In the last decade, novel means of lead discovery approaches have been investigated where the biological target is actively invol...

Electrochemical Sensors: A Powerful Tool in Analytical Chemistry

Sensores potenciométricos, amperométricos e condutométricos são sensores eletroquímicos com imensa aplicação nas áreas de meio ambiente, indústria e análises clínicas. O presente trabalho apresenta uma revisão generalizada dos aspectos fundamentais, os desenvolvimento e a contribuição destes sensores na área de química analítica, e reporta alguns aspectos relevantes dos avanços na área de senso...

Benchmark Tests on the Cray Research, Inc. CRAY J90

Optimizing Cray MPI and Cray SHMEM for Current and Next Generation Cray-XC Supercomputers

Modern compute architectures such as the Intel Many Integrated Core (MIC) and the NVIDIA GPUs are shaping the landscape of supercomputing systems. Current generation interconnect technologies, such as the Cray Aries, are further fueling the design and development of extreme scale systems. Message Passing Interface (MPI) and SHMEM programming models offer high performance, portability and high p...

Migrating from Cray Y-MP to Cray T90 and T3E

The paper describes some aspects of application migration from Cray Y-MP systems to Cray T90 and T3E platforms at KFA. Major migration steps are outlined and performance data are given for all involved systems. This includes a comparison of T3E and T3D performance for selected Fortran kernels and application codes. Furthermore, communication bandwidth and latency are compared.