Data processing in high-performance computing systems

The paper integrates the results of a large group of authors working in different areas that are important in the scope of big data, including but not limited to: overview of the basic solutions for the development of data centers; storage and processing; decomposition of a problem into sub-problems of lower complexity (such as applying divide and conquer algorithms); models and methods allowing broad parallelism to be realized; alternative techniques for potential acceleration; programming languages; and practical applications

Calculation of the Free Energy and Cooperativity of Protein Folding

Calculation of the free energy of protein folding and delineation of its pre-organization are of foremost importance for understanding, predicting and designing biological macromolecules. Here, we introduce an energy smoothing variant of parallel tempering replica exchange Monte Carlo (REMS) that allows for efficient configurational sampling of flexible solutes under the conditions of molecular hydration. Its usage to calculate the thermal stability of a model globular protein, Trp cage TC5b, achieves excellent agreement with experimental measurements. We find that the stability of TC5b is attained through the coupled formation of local and non-local interactions. Remarkably, many of these structures persist at high temperature, concomitant with the origin of native-like configurations and mesostates in an otherwise macroscopically disordered unfolded state. Graph manifold learning reveals that the conversion of these mesostates to the native state is structurally heterogeneous, and that the cooperativity of their formation is encoded largely by the unfolded state ensemble. In all, these studies establish the extent of thermodynamic and structural pre-organization of folding of this model globular protein, and achieve the calculation of macromolecular stability ab initio, as required for ab initio structure prediction, genome annotation, and drug design

Impact of dual sensory impairment on onset of behavioral symptoms in European nursing homes: results from the Services and Health for Elderly in Long-Term Care study

To investigate if dual sensory impairment (DSI) in the form of a combined visual and hearing impairment is associated with the onset of behavioral symptoms in nursing homes