Suchergebnisse

Computational prediction of protein–protein complex structure by docking can provide structural and mechanistic insights for protein interactions of biomedical interest. However, current methods struggle with difficult cases, such as those involving flexible proteins, low-affinity complexes or transient interactions. A major challenge is how to efficiently sample the structural and energetic landscape of the association at different resolution levels, given that each scoring function is often highly coupled to a specific type of search method. Thus, new methodologies capable of accommodating multi-scale conformational flexibility and scoring are strongly needed. We describe here a new multi-scale protein–protein docking methodology, LightDock, capable of accommodating conformational flexibility and a variety of scoring functions at different resolution levels. Implicit use of normal modes during the search and atomic/coarse-grained combined scoring functions yielded improved predictive results with respect to state-of-the-art rigid-body docking, especially in flexible cases. ; B.J-G was supported by a FPI fellowship from the Spanish Ministry of Economy and Competitiveness. This work was supported by I+D+I Research Project grants BIO2013-48213-R and BIO2016-79930-R from the Spanish Ministry of Economy and Competitiveness. This work is partially supported by the European Union H2020 program through HiPEAC (GA 687698), by the Spanish Government through Programa Severo Ochoa (SEV-2015-0493), by the Spanish Ministry of Science and Technology (TIN2015-65316-P) and the Departament d'Innovació, Universitats i Empresa de la Generalitat de Catalunya, under project MPEXPAR: Models de Programaciói Entorns d'Execució Paral·lels (2014-SGR-1051). ; Peer Reviewed ; Postprint (author's final draft)

This paper presents and analyzes a heterogeneous implementation of an industrial use case based on K-means that targets symmetric multiprocessing (SMP), GPUs and FPGAs. We present how the application can be optimized from an algorithmic point of view and how this optimization performs on two heterogeneous platforms. The presented implementation relies on the OmpSs programming model, which introduces a simplified pragma-based syntax for the communication between the main processor and the accelerators. Performance improvement can be achieved by the programmer explicitly specifying the data memory accesses or copies. As expected, the newer SMP+GPU system studied is more powerful than the older SMP+FPGA system. However the latter is enough to fulfill the requirements of our use case and we show that uses less energy when considering only the active power of the execution. ; This work is partially supported by the European Union H2020 project AXIOM (grant agreement n. 645496), HiPEAC (grant agreement n. 687698), and Mont-Blanc (grant agreements n. 288777, 610402 and 671697), the Spanish Government Programa Severo Ochoa (SEV-2015-0493), the Spanish Ministry of Science and Technology (TIN2015- 65316-P) and the Departament d'Innovació, Universitats i Empresa de la Generalitat de Catalunya, under project MPEXPAR: Models de Programaci´o i Entorns d'Execució Paral·lels (2014-SGR-1051). ; Peer Reviewed ; Postprint (author's final draft)