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The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this approach requires a large number of simulations when investigating a large composition phase space. In addition, there is difficulty in predicting whether each simulation is yielding biomolecular materials with the desired properties or outcomes and how long each simulation will run for. These difficulties can be overcome by rules-based management systems which include intermittent inspection, variable sampling, premature termination and extension of the individual Molecular Dynamics simulations. The automation of such a management system can significantly reduce the overhead of managing large ensembles of Molecular Dynamics simulations. To this end, a high-throughput workflows-based computational framework, Pipeline for Automating Compliance-based Elimination and Extension (PACE2), for biomolecular materials simulations is proposed. The PACE2 framework encompasses Simulation-Analysis Pipelines. Each Pipeline includes temporally separated simulation and analysis tasks. When a Molecular Dynamics simulation completes, an analysis task is triggered which evaluates the Molecular Dynamics trajectory for compliance. Compliant Molecular Dynamics simulations are extended to the next Molecular Dynamics phase with a suitable sample rate to allow additional, detailed analysis. Non-compliant Molecular Dynamics simulations are eliminated, and their computational resources are either reallocated or released. The framework is designed to run on local desktop computers and high performance computing resources. In the future, the framework will be extended to address generalized workflows and investigate other classes of materials. 

Abstract Due to their high coherence, lasers are ubiquitous tools in science. We show that by engineering the coupling between the gain medium and the laser cavity as well as the laser cavity and the output port, it is possible to eliminate most of the noise due to photons entering as well as leaving the laser cavity. Hence, it is possible to reduce the laser linewidth by a factor equal to the number of photons in the laser cavity below the standard quantum limit. We design and theoretically analyze a superconducting circuit that uses Josephson junctions, capacitors and inductors to implement a microwave laser, including the low-noise couplers that allow the design to surpass the standard quantum limit. Our proposal relies on the elements of superconducting quantum information, and thus is an example of how quantum engineering techniques can inspire us to re-imagine the limits of conventional quantum systems.