Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry.

Background: In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc.

Cation-π interactions induce kinking of a molecular hinge in the RNA polymerase bridge-helix domain.

RNAPs (RNA polymerases) are complex molecular machines that contain a highly conserved catalytic site surrounded by conformationally flexible domains. High-throughput mutagenesis in the archaeal model system Methanocaldococcus jannaschii has demonstrated that the nanomechanical properties of one of these domains, the bridge-helix, exert a key regulatory role on the rate of the NAC (nucleotide-addition cycle). Mutations that increase the probability and/or half-life of kink formation in the BH-HC (bridge-helix C-terminal hinge) cause a substantial increase in specific activity ('superactivity').

Integrating Open Grid Services Architecture Data Access and Integration with computational Grid workflows.

Although many scientific applications rely on data stored in databases, most workflow management systems are not capable of establishing database connections during workflow execution. For this reason, e-Scientists have to use different tools before workflow submission to access their datasets and gather the required data on which they want to carry out computational experiments. Open Grid Services Architecture Data Access and Integration (OGSA-DAI) is a good candidate to use as middleware providing access to several structured and semi-structured database products through Web/Grid services.