State‐of‐the‐art research in a variety of natural sciences depends heavily on methods of
computational chemistry, for example, the calculation of the properties of materials, proteins …

Quantum chemical workflows can be built up within the science gateway Molecular
Simulation Grid. Complex workflows required by the end users are dissected into smaller …

Background Molecular dynamics (MD) simulations provide valuable insight into
biomolecular systems at the atomic level. Notwithstanding the ever-increasing power of high …

Virtual high‐throughput screening (vHTS) is an invaluable method in modern drug
discovery. It permits screening large datasets or databases of chemical structures for those …

MoSGrid (Molecular Simulation Grid) is a user-friendly and highly efficient science gateway
which contains three domains for the different methodologies used in chemistry: quantum …

This paper presents an empirical study to investigate the maximum benefits that web users
can expect from prefetching techniques in the current web. To this end a perfect web …

The Science Gateway MoSGrid (Molecular Simulation Grid) allows to build up quantum
chemical metaworkflows. End users mostly request complex workflows which are dissected …

Scientific data life cycles are becoming more and more demanding. Data amounts are seen
to be ever increasing while at the same time advanced IT infrastructures become more …

The» German Network for Bioinformatics Infrastructure «, or in short» de. NBI «, is a national
research infrastructure providing bioinformatics services to users in life sciences research …

Native structure based models are a broadly used technique in bio molecular simulation
allowing understanding of complex processes in the living cell involving bio …