… in molecular science often involve the execution of several programs with varying
interdependence on the different outputs. Especially in the field of molecular modelling and …

… Catalyzed by life and material sciences, studying vast amounts of molecules becomes
more … discovery pipelines’ and ‘Grid workflows’ [9]. Scientific workflow research and system …

… The problem of managing grid workflows has received much attention lately, … a molecule to
produce a new one. The workflow reads in a molecule of one file format type, runs a molecule …

… initio molecular … molecular and biomolecular research problems. Using this software, one
can make reliable predictions of the structure, molecular properties and reactivity of molecules, …

… to molecular simulation codes available on the German Grid resources. Chemical scientists
are supported with instruments to handle and orchestrate complex molecular simulation …

… Researchers are enabled to create and use both kinds of grid workflows without the need of
… by molecular simulation tools that gather information about properties of molecules based …

… of scientific experimental tasks. In this paper, the design and prototype implementation of
a scientific … Grid‐Flow assists researchers in specifying scientific experiments using a Petri‐net‐…

… in molecular biology. The Taverna team’s excellent paper provides many insights into the
problems of doing scientific … sequential programs to generate Grid workflows and they compare …

… Application repository and science gateway for running molecular docking and dynamics …
Towards Grid data interoperation: OGSA-DAI data resources in computational Grid workflows. …

… New application scenarios, such as grid workflows with parameter study and migration …
of scientific workflow composition with the example drawn from the development of molecular …