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a r t i c l e i n f o a b s t r a c t The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific(More)
The paper describes an efficient communication support for the global address space programming model on the IBM SP, a commercial example of the SMP (symmetric multi-processor) clusters. Our approach integrates shared memory with active messages, threads and remote memory copy between nodes. The shared memory operations offer substantial performance(More)
Phage-display technology was used to evolve peptides that selectively bind to the metal-oxide hematite (Fe2O3) from a library of approximately 3 billion different polypeptides. The sequences of these peptides contained the highly conserved amino acid motif, Ser/Thr-hydrophobic/aromatic-Ser/Thr-Pro-Ser/Thr. To better understand the nature of the(More)
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