On the Easy Use of Scientific Computing Services for Large Scale Linear Algebra and Parallel Decision Making with the P-Grade Portal

International audienceScientific research is becoming increasingly dependent on the large-scale analysis of data using distributed computing infrastructures (Grid, cloud, GPU, etc.). Scientific computing (Petitet et al. 1999) aims at constructing mathematical models and numerical solution techniques for solving problems arising in science and engineering. In this paper, we describe the services of an integrated portal based on the P-Grade (Parallel Grid Run-time and Application Development Environment) portal (http://www.p-grade.hu) that enables the solution of large-scale linear systems of equations using direct solvers, makes easier the use of parallel block iterative algorithm and provides an interface for parallel decision making algorithms. The ultimate goal is to develop a single sign on integrated multi-service environment providing an easy access to different kind of mathematical calculations and algorithms to be performed on hybrid distributed computing infrastructures combining the benefits of large clusters, Grid or cloud, when needed

The Interaction Properties of the Human Rab GTPase Family – A Comparative Analysis Reveals Determinants of Molecular Binding Selectivity

Rab GTPases constitute the largest subfamily of the Ras protein superfamily. Rab proteins regulate organelle biogenesis and transport, and display distinct binding preferences for effector and activator proteins, many of which have not been elucidated yet. The underlying molecular recognition motifs, binding partner preferences and selectivities are not well understood.Comparative analysis of the amino acid sequences and the three-dimensional electrostatic and hydrophobic molecular interaction fields of 62 human Rab proteins revealed a wide range of binding properties with large differences between some Rab proteins. This analysis assists the functional annotation of Rab proteins 12, 14, 26, 37 and 41 and provided an explanation for the shared function of Rab3 and 27. Rab7a and 7b have very different electrostatic potentials, indicating that they may bind to different effector proteins and thus, exert different functions. The subfamily V Rab GTPases which are associated with endosome differ subtly in the interaction properties of their switch regions, and this may explain exchange factor specificity and exchange kinetics.We have analysed conservation of sequence and of molecular interaction fields to cluster and annotate the human Rab proteins. The analysis of three dimensional molecular interaction fields provides detailed insight that is not available from a sequence-based approach alone. Based on our results, we predict novel functions for some Rab proteins and provide insights into their divergent functions and the determinants of their binding partner selectivity