5,037 research outputs found

    Computational Methods for Conformational Sampling of Biomolecules

    Get PDF

    Effective Visualizations of the Uncertainty in Hurricane Forecasts

    Get PDF
    The track forecast cone developed by the U.S. National Hurricane Center is the one most universally adopted by the general public, the news media, and governmental officials to enhance viewers\u27 understanding of the forecasts and their underlying uncertainties. However, current research has experimentally shown that it has limitations that result in misconceptions of the uncertainty included. Most importantly, the area covered by the cone tends to be misinterpreted as the region affected by the hurricane. In addition, the cone summarizes forecasts for the next three days into a single representation and, thus, makes it difficult for viewers to accurately determine crucial time-specific information. To address these limitations, this research develops novel alternative visualizations. It begins by developing a technique that generates and smoothly interpolates robust statistics from ensembles of hurricane predictions, thus creating visualizations that inherently include the spatial uncertainty by displaying three levels of positional storm strike risk at a specific point in time. To address the misconception of the area covered by the cone, this research develops time-specific visualizations depicting spatial information based on a sampling technique that selects a small, representative subset from an ensemble of points. It also allows depictions of such important storm characteristics as size and intensity. Further, this research generalizes the representative sampling framework to process ensembles of forecast tracks, selecting a subset of tracks accurately preserving the original distributions of available storm characteristics and keeping appropriately defined spatial separations. This framework supports an additional hurricane visualization portraying prediction uncertainties implicitly by directly showing the members of the subset without the visual clutter. We collaborated on cognitive studies that suggest that these visualizations enhance viewers\u27 ability to understand the forecasts because they are potentially interpreted more like uncertainty distributions. In addition to benefiting the field of hurricane forecasting, this research potentially enhances the visualization community more generally. For instance, the representative sampling framework for processing 2D points developed here can be applied to enhancing the standard scatter plots and density plots by reducing sizes of data sets. Further, as the idea of direct ensemble displays can possibly be extended to more general numerical simulations, it, thus, has potential impacts on a wide range of ensemble visualizations

    Cells on grids of nanostructures

    Get PDF

    Computationally efficient simulation of extracellular recordings with multielectrode arrays

    Get PDF
    In this paper we present a novel, computationally and memory efficient way of modeling the spatial dependency of measured spike waveforms in extracellular recordings of neuronal activity. We use compartment models to simulate action potentials in neurons and then apply linear source approximation to calculate the resulting extracellular spike waveform on a three dimensional grid of measurement points surrounding the neurons. We then apply traditional compression techniques and polynomial fitting to obtain a compact mathematical description of the spatial dependency of the spike waveform. We show how the compressed models can be used to efficiently calculate the spike waveform from a neuron in a large set of measurement points simultaneously and how the same procedure can be inversed to calculate the spike waveforms from a large set of neurons at a single electrode position. The compressed models have been implemented into an object oriented simulation tool that allows the simulation of multielectrode recordings that capture the variations in spike waveforms that are expected to arise between the different recording channels. The computational simplicity of our approach allows the simulation of a multi-channel recording of signals from large populations of neurons while simulating the activity of every neuron with a high level of detail. We have validated our compressed models against the original data obtained from the compartment models and we have shown, by example, how the simulation approach presented here can be used to quantify the performance in spike sorting as a function of electrode position

    Practically Useful: What the Rosetta Protein Modeling Suite Can Do for You

    Get PDF
    The objective of this review is to enable researchers to use the software package ROSETTA for biochemical and biomedicinal studies. We provide a brief review of the six most frequent research problems tackled with ROSETTA. For each of these six tasks, we provide a tutorial that illustrates a basic ROSETTA protocol. The ROSETTA method was originally developed for de novo protein structure prediction and is regularly one of the best performers in the community-wide biennial Critical Assessment of Structure Prediction. Predictions for protein domains with fewer than 125 amino acids regularly have a backbone root-mean-square deviation of better than 5.0 A Ëš. More impressively, there are several cases in which ROSETTA has been used to predict structures with atomic level accuracy better than 2.5 A Ëš. In addition to de novo structure prediction, ROSETTA also has methods for molecular docking, homology modeling, determining protein structures from sparse experimental NMR or EPR data, and protein design. ROSETTA has been used to accurately design a novel protein structure, predict the structure of protein-protein complexes, design altered specificity protein-protein and protein-DNA interactions, and stabilize proteins and protein complexes. Most recently, ROSETTA has been used to solve the X-ray crystallographic phase problem. ROSETTA is a unified software package for protein structure prediction and functional design. It has been used to predic

    Real-time human ambulation, activity, and physiological monitoring:taxonomy of issues, techniques, applications, challenges and limitations

    Get PDF
    Automated methods of real-time, unobtrusive, human ambulation, activity, and wellness monitoring and data analysis using various algorithmic techniques have been subjects of intense research. The general aim is to devise effective means of addressing the demands of assisted living, rehabilitation, and clinical observation and assessment through sensor-based monitoring. The research studies have resulted in a large amount of literature. This paper presents a holistic articulation of the research studies and offers comprehensive insights along four main axes: distribution of existing studies; monitoring device framework and sensor types; data collection, processing and analysis; and applications, limitations and challenges. The aim is to present a systematic and most complete study of literature in the area in order to identify research gaps and prioritize future research directions

    Cargo Transport By Myosin Va Molecular Motors Within Three-Dimensional In Vitro Models Of The Intracellular Actin Cytoskeletal Network

    Get PDF
    Intracellular cargo transport involves the movement of critical cellular components (e.g. vesicles, organelles, mRNA, chromosomes) along cytoskeletal tracks by tiny molecular motors. Myosin Va motors have been demonstrated to play a vital role in the transport of cargos destined for the cell membrane by navigating their cargos through the three-dimensional actin networks of the cell. Transport of cargo through these networks presents many challenges, including directional and physical obstacles which teams of myosin Va-bound to a single cargo must overcome. Specifically, myosin Va motors are presented with numerous actin-actin intersections and dense networks of filaments which can act as a physical barrier to transport. Due to the complexities of studying myosin Va cargo transport in cells, much effort has been focused on the in vitro observation and analysis of myosin Va transport along single actin filaments or simple actin cytoskeletal models. However, these model systems often rely on non-physiological cargos (e.g. beads, quantum dots) and two-dimensional arrangements of actin attached to glass surfaces. Interestingly, a disconnect exists between the transport of cargo on these simple model systems and studies of myosin Va transport on suspended 3D actin arrangements or cellular networks which show longer run lengths, increased velocities, and straighter, more directed trajectories. One solution to this discrepancy is that the cell may use the fluidity of the cargo surface, the recruitment of myosin Va motor teams, and the 3D geometry of the actin, to finely tune the transport of intracellular cargo depending on cellular need. To understand how myosin Va motors transport their cargo through 3D networks of actin, we investigated myosin Va motor ensembles transporting fluorescent 350 nm lipid-bilayer cargo through arrangements of suspended 3D actin filaments. This was accomplished using single molecule fluorescent imaging, three-dimensional super resolution Stochastic Optical Reconstruction Microscopy (STORM), optical tweezers, and in silico modeling. We found that when moving along 3D actin filaments, myosin motors could be recruited from across the fluid lipid cargo’s surface to the filaments which enabled dynamic teams to be formed and explore the full actin filaments binding landscape. When navigating 3D actin-actin intersections these teams capable of maneuvering their cargo through the intersection in a way that encouraged the vesicles to continue straight rather than switch filaments and turn at the intersection. We hypothesized that this finding may be the source of the relatively straight directed runs by myosin Va-bound cargo observed in living cells. To test this, we designed 3D actin networks where the vesicles interacted with 2-6 actin filaments simultaneously. Actin forms polarized filaments, which, in cells, generally have their plus-ends facing the exterior of the cell; the same direction in which myosin Va walks. We found that to maintain straight directed trajectories and not become stationary within the network, vesicles needed to move along filaments with a bias in their polarity. This allows for cargo-bound motors to align their motion along the polarized networks and produced productive motion despite physical and directional obstacles. Together this work demonstrates the physical properties of the cargo, the geometric arrangement of the actin, and the mechanical properties of the motor are all critical aspects of a robust myosin Va transport system

    Comparative Uncertainty Visualization for High-Level Analysis of Scalar- and Vector-Valued Ensembles

    Get PDF
    With this thesis, I contribute to the research field of uncertainty visualization, considering parameter dependencies in multi valued fields and the uncertainty of automated data analysis. Like uncertainty visualization in general, both of these fields are becoming more and more important due to increasing computational power, growing importance and availability of complex models and collected data, and progress in artificial intelligence. I contribute in the following application areas: Uncertain Topology of Scalar Field Ensembles. The generalization of topology-based visualizations to multi valued data involves many challenges. An example is the comparative visualization of multiple contour trees, complicated by the random nature of prevalent contour tree layout algorithms. I present a novel approach for the comparative visualization of contour trees - the Fuzzy Contour Tree. Uncertain Topological Features in Time-Dependent Scalar Fields. Tracking features in time-dependent scalar fields is an active field of research, where most approaches rely on the comparison of consecutive time steps. I created a more holistic visualization for time-varying scalar field topology by adapting Fuzzy Contour Trees to the time-dependent setting. Uncertain Trajectories in Vector Field Ensembles. Visitation maps are an intuitive and well-known visualization of uncertain trajectories in vector field ensembles. For large ensembles, visitation maps are not applicable, or only with extensive time requirements. I developed Visitation Graphs, a new representation and data reduction method for vector field ensembles that can be calculated in situ and is an optimal basis for the efficient generation of visitation maps. This is accomplished by bringing forward calculation times to the pre-processing. Visually Supported Anomaly Detection in Cyber Security. Numerous cyber attacks and the increasing complexity of networks and their protection necessitate the application of automated data analysis in cyber security. Due to uncertainty in automated anomaly detection, the results need to be communicated to analysts to ensure appropriate reactions. I introduce a visualization system combining device readings and anomaly detection results: the Security in Process System. To further support analysts I developed an application agnostic framework that supports the integration of knowledge assistance and applied it to the Security in Process System. I present this Knowledge Rocks Framework, its application and the results of evaluations for both, the original and the knowledge assisted Security in Process System. For all presented systems, I provide implementation details, illustrations and applications
    • …
    corecore