MOTIVATION: Gaining structural insights into the protein-protein interactome is essential to understand biological phenomena and extract knowledge for rational drug design or protein engineering. We have previously developed DeepRank, a deep-learning framework to facilitate pattern learning from protein-protein interfaces using convolutional neural network (CNN) approaches. However, CNN is not rotation invariant and data augmentation is required to desensitize the network to the input data orientation which dramatically impairs the computation performance. Representing protein-protein complexes as atomic- or residue-scale rotation invariant graphs instead enables using graph neural networks (GNN) approaches, bypassing those limitations. RESULTS: We have developed DeepRank-GNN, a framework that converts protein-protein interfaces from PDB 3D coordinates files into graphs that are further provided to a pre-defined or user-defined GNN architecture to learn problem-specific interaction patterns. DeepRank-GNN is designed to be highly modularizable, easily customized and is wrapped into a user-friendly python3 package. Here, we showcase DeepRank-GNN's performance on two applications using a dedicated graph interaction neural network: (i) the scoring of docking poses and (ii) the discriminating of biological and crystal interfaces. In addition to the highly competitive performance obtained in those tasks as compared to state-of-the-art methods, we show a significant improvement in speed and storage requirement using DeepRank-GNN as compared to DeepRank. AVAILABILITY AND IMPLEMENTATION: DeepRank-GNN is freely available from https://github.com/DeepRank/DeepRank-GNN. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

MOTIVATION: Protein complexes play critical roles in many aspects of biological functions. Three-dimensional (3D) structures of protein complexes are critical for gaining insights into structural bases of interactions and their roles in the biomolecular pathways that orchestrate key cellular processes. Because of the expense and effort associated with experimental determinations of 3D protein complex structures, computational docking has evolved as a valuable tool to predict 3D structures of biomolecular complexes. Despite recent progress, reliably distinguishing near-native docking conformations from a large number of candidate conformations, the so-called scoring problem, remains a major challenge. RESULTS: Here we present iScore, a novel approach to scoring docked conformations that combines HADDOCK energy terms with a score obtained using a graph representation of the protein-protein interfaces and a measure of evolutionary conservation. It achieves a scoring performance competitive with, or superior to, that of state-of-the-art scoring functions on two independent datasets: (i) Docking software-specific models and (ii) the CAPRI score set generated by a wide variety of docking approaches (i.e. docking software-non-specific). iScore ranks among the top scoring approaches on the CAPRI score set (13 targets) when compared with the 37 scoring groups in CAPRI. The results demonstrate the utility of combining evolutionary, topological and energetic information for scoring docked conformations. This work represents the first successful demonstration of graph kernels to protein interfaces for effective discrimination of near-native and non-native conformations of protein complexes. AVAILABILITY AND IMPLEMENTATION: The iScore code is freely available from Github: https://github.com/DeepRank/iScore (DOI: 10.5281/zenodo.2630567). And the docking models used are available from SBGrid: https://data.sbgrid.org/dataset/684). SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

This paper presents a methodology for analyzing the behavior of nanometer technologies regarding "multiple event transients" (MET) caused by nuclear reaction induced by atmospheric neutrons. For the first time, currents collected by several sensitive areas of an ASIC cell resulting from a nuclear reaction are addressed by simulation. Libraries of several thousand types of currents are obtained for neutron energy range between 1 and 200 MeV. Group of currents are simultaneously injected at SPICE level and their effects are monitored on the cell output. Following an amplitude criterion, output transient duration and associated occurrence probability are recorded. A 130 nm NAND gate from ATMEL Corporation is first used to illustrate the methodology and a comparison between single event transients and multiple event transients effects is presented Finally, results regarding five different combinational cells in the ATMEL 130 nm library are presented and discussed.

The concern related to heavy tons or protons single event induced effects has grown with the transistor size reduction. With the example of a microprocessor family for the space market, this paper focuses on the evolution of the methods used to mitigate against single event upsets (SEU) and transients (SET) on these products.