We present a computational modeling framework for data-driven simulations and analysis of infectious disease spread in large populations. For the purpose of efficient simulations, we devise a parallel solution algorit...
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We present a computational modeling framework for data-driven simulations and analysis of infectious disease spread in large populations. For the purpose of efficient simulations, we devise a parallel solution algorithm targeting multi-socket shared-memory architectures. The model integrates infectious dynamics as continuous-time Markov chains and available data such as animal movements or aging are incorporated as externally defined events. To bring out parallelism and accelerate the computations, we decompose the spatial domain and optimize cross-boundary communication using dependency-aware task scheduling. Using registered livestock data at a high spatiotemporal resolution, we demonstrate that our approach not only is resilient to varying model configurations but also scales on all physical cores at realistic workloads. Finally, we show that these very features enable the solution of inverse problems on national scales.
Given a target protein structure, the prime objective of protein design is to find amino acid sequences that will fold/acquire to the given three-dimensional structure. The protein design problem belongs to the non-de...
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Given a target protein structure, the prime objective of protein design is to find amino acid sequences that will fold/acquire to the given three-dimensional structure. The protein design problem belongs to the non-deterministic polynomial-time-hard class as sequence search space increases exponentially with protein length. To ensure better search space exploration and faster convergence, we propose a protein modularity-based parallel protein design algorithm. The modular architecture of the protein structure is exploited by considering an intermediate structural organization between secondary structure and domain defined as protein unit (PU). Here, we have incorporated a divide-and-conquer approach where a protein is split into PUs and each PU region is explored in a parallel fashion. It has been further analyzed that our shared memory implementation of modularity-based parallel sequence search leads to better search space exploration compared to the case of traditional full protein design. Sequence-based analysis on design sequences depicts an average of 39.7% sequence similarity on the benchmark data set. Structure-based comparison of the modeled structures of the design protein with the target structure exhibited an average root-mean-square deviation of 1.17 angstrom and an average template modeling score of 0.89. The selected modeled structures of the design protein sequences are validated using 100 ns molecular dynamics simulations where 80% of the proteins have shown better or similar stability to the respective target proteins. Our study informs that our modularity-based protein design algorithm can be extended to protein interaction design as well.
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