Native structure-based modeling and simulation of biomolecular systems per mouse click

Background Molecular dynamics (MD) simulations provide valuable insight into biomolecular systems at the atomic level. Notwithstanding the ever-increasing power of high performance computers current MD simulations face several challenges: the fastest atomic movements require time steps of a few femtoseconds which are small compared to biomolecular relevant timescales of milliseconds or even seconds for large conformational motions. At the same time, scalability to a large number of cores is limited mostly due to long-range interactions. An appealing alternative to atomic-level simulations is coarse-graining the resolution of the system or reducing the complexity of the Hamiltonian to improve sampling while decreasing computational costs. Native structure-based models, also called Gō-type models, are based on energy landscape theory and the principle of minimal frustration. They have been tremendously successful in explaining fundamental questions of, e.g., protein folding, RNA folding or protein function. At the same time, they are computationally sufficiently inexpensive to run complex simulations on smaller computing systems or even commodity hardware. Still, their setup and evaluation is quite complex even though sophisticated software packages support their realization. Results Here, we establish an efficient infrastructure for native structure-based models to support the community and enable high-throughput simulations on remote computing resources via GridBeans and UNICORE middleware. This infrastructure organizes the setup of such simulations resulting in increased comparability of simulation results. At the same time, complete workflows for advanced simulation protocols can be established and managed on remote resources by a graphical interface which increases reusability of protocols and additionally lowers the entry barrier into such simulations for, e.g., experimental scientists who want to compare their results against simulations. We demonstrate the power of this approach by illustrating it for protein folding simulations for a range of proteins. Conclusions We present software enhancing the entire workflow for native structure-based simulations including exception-handling and evaluations. Extending the capability and improving the accessibility of existing simulation packages the software goes beyond the state of the art in the domain of biomolecular simulations. Thus we expect that it will stimulate more individuals from the community to employ more confidently modeling in their research

Enabling Scalable Data Processing and Management through Standards-based Job Execution and the Global Federated File System

Emerging challenges for scientific communities are to efficiently process big data obtained by experimentation and computational simulations. Supercomputing architectures are available to support scalable and high performant processing environment, but many of the existing algorithm implementations are still unable to cope with its architectural complexity. One approach is to have innovative technologies that effectively use these resources and also deal with geographically dispersed large datasets. Those technologies should be accessible in a way that data scientists who are running data intensive computations do not have to deal with technical intricacies of the underling execution system. Our work primarily focuses on providing data scientists with transparent access to these resources in order to easily analyze data. Impact of our work is given by describing how we enabled access to multiple high performance computing resources through an open standards-based middleware that takes advantage of a unified data management provided by the the Global Federated File System. Our architectural design and its associated implementation is validated by a usecase that requires massivley parallel DBSCAN outlier detection on a 3D point clouds dataset.Accepte

Enabling Scalable Data Processing and Management through Standards-based Job Execution and the Global Federated File System

Emerging challenges for scientific communities are to efficiently process big data obtained by experimentation and computational simulations. Supercomputing architectures are available to support scalable and high performant processing environment, but many of the existing algorithm implementations are still unable to cope with its architectural complexity. One approach is to have innovative technologies that effectively use these resources and also deal with geographically dispersed large datasets. Those technologies should be accessible in a way that data scientists who are running data intensive computations do not have to deal with technical intricacies of the underling execution system. Our work primarily focuses on providing data scientists with transparent access to these resources in order to easily analyze data. Impact of our work is given by describing how we enabled access to multiple high performance computing resources through an open standards-based middleware that takes advantage of a unified data management provided by the the Global Federated File System. Our architectural design and its associated implementation is validated by a usecase that requires massivley parallel DBSCAN outlier detection on a 3D point clouds dataset

Gridlab - a grid application toolkid and testbed

In this paper we present the new project called GridLab which is funded by the European Commission under the Fifth Framework Programme. The GridLab project, made up of computer scientists, astrophysicists and other scientists from various application areas, will develop and implement the grid application toolkit (GAT) together with a set of services to enable easy and efficient use of Grid resources in a real and production grid environment. GAT will provide core, easy to use functionality through a carefully constructed set of generic higher level grid APIs through which an application will be able to call the grid services laying beneath in order to perform efficiently in the Grid environment using various, dramatically wild application scenarios