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At least 55 records · Page 3

Structural models of the MscL gating mechanism

Three-dimensional structural models of the mechanosensitive channel of large conductance, MscL, from the bacteria Mycobacterium tuberculosis and Escherichia coli were developed for closed, intermediate, and open conformations. The modeling began with the crystal structure of M. tuberculosis MscL, a homopentamer with two transmembrane alpha-helices, M1 and M2, per subunit. The first 12 N-terminal residues, not resolved in the crystal structure, were modeled as an amphipathic alpha-helix, called S1. A bundle of five parallel S1 helices are postulated to form a cytoplasmic gate. As membrane tension induces expansion, the tilts of M1 and M2 are postulated to increase as they move away from the axis of the pore. Substantial expansion is postulated to occur before the increased stress in the S1 to M1 linkers pulls the S1 bundle apart. During the opening transition, the S1 helices and C-terminus amphipathic alpha-helices, S3, are postulated to dock parallel to the membrane surface on the perimeter of the complex. The proposed gating mechanism reveals critical spatial relationships between the expandable transmembrane barrel formed by M1 and M2, the gate formed by S1 helices, and "strings" that link S1s to M1s. These models are consistent with numerous experimental results and modeling criteria.

NASA Discipline Cell Biology↗

Feedback density and causal complexity of simulation model structure

Measures of simulation model complexity generally focus on outputs; we propose measuring the complexity of a model’s causal structure to gain insight into its fundamental character. This article introduces tools for measuring causal complexity. First, we introduce a method for developing a model’s causal structure diagram, which characterises the causal interactions present in the code. Causal structure diagrams facilitate comparison of simulation models, including those from different paradigms. Next, we develop metrics for evaluating a model’s causal complexity using its causal structure diagram. We discuss cyclomatic complexity as a measure of the intricacy of causal structure and introduce two new metrics that incorporate the concept of feedback, a fundamental component of causal structure. The first new metric introduced here is feedback density, a measure of the cycle-based interconnectedness of causal structure. The second metric combines cyclomatic complexity and feedback density into a comprehensive causal complexity measure. Finally, we demonstrate these complexity metrics on simulation models from multiple paradigms and discuss potential uses and interpretations. These tools enable direct comparison of models across paradigms and provide a mechanism for measuring and discussing complexity based on a model’s fundamental assumptions and design.

97 MATHEMATICS AND COMPUTING↗

The multi-assumption architecture and testbed (MAAT v1.0): R code for generating ensembles with dynamic model structure and analysis of epistemic uncertainty from multiple sources

Abstract. Here, computer models are ubiquitous tools used to represent systems across many scientific and engineering domains. For any given system, many computer models exist, each built on different assumptions and demonstrating variability in the ways in which these systems can be represented. This variability is known as epistemic uncertainty, i.e. uncertainty in our knowledge of how these systems operate. Two primary sources of epistemic uncertainty are (1) uncertain parameter values and (2) uncertain mathematical representations of the processes that comprise the system. Many formal methods exist to analyse parameter-based epistemic uncertainty, while process-representation-based epistemic uncertainty is often analysed post hoc, incompletely, informally, or is ignored. In this model description paper we present the multi-assumption architecture and testbed (MAAT v1.0) designed to formally and completely analyse process-representation-based epistemic uncertainty. MAAT is a modular modelling code that can simply and efficiently vary model structure (process representation), allowing for the generation and running of large model ensembles that vary in process representation, parameters, parameter values, and environmental conditions during a single execution of the code. MAAT v1.0 approaches epistemic uncertainty through sensitivity analysis, assigning variability in model output to processes (process representation and parameters) or to individual parameters. In this model description paper we describe MAAT and, by using a simple groundwater model example, verify that the sensitivity analysis algorithms have been correctly implemented. The main system model currently coded in MAAT is a unified, leaf-scale enzyme kinetic model of C 3 photosynthesis. In the Appendix we describe the photosynthesis model and the unification of multiple representations of photosynthetic processes. The numerical solution to leaf-scale photosynthesis is verified and examples of process variability in temperature response functions are provided. For rapid application to new systems, the MAAT algorithms for efficient variation of model structure and sensitivity analysis are agnostic of the specific system model employed. Therefore MAAT provides a tool for the development of novel or toy models in many domains, i.e. not only photosynthesis, facilitating rapid informal and formal comparison of alternative modelling approaches.

54 ENVIRONMENTAL SCIENCES↗

Track structure model of cell damage in space flight

The phenomenological track-structure model of cell damage is discussed. A description of the application of the track-structure model with the NASA Langley transport code for laboratory and space radiation is given. Comparisons to experimental results for cell survival during exposure to monoenergetic, heavy-ion beams are made. The model is also applied to predict cell damage rates and relative biological effectiveness for deep-space exposures.

Katz, Robert↗

Oscillating water column structural model

An oscillating water column (OWC) wave energy converter is a structure with an opening to the ocean below the free surface, i.e. a structure with a moonpool. Two structural models for a non-axisymmetric terminator design OWC, the Backward Bent Duct Buoy (BBDB) are discussed in this report. The results of this structural model design study are intended to inform experiments and modeling underway in support of the U.S. Department of Energy (DOE) initiated Reference Model Project (RMP). A detailed design developed by Re Vision Consulting used stiffeners and girders to stabilize the structure against the hydrostatic loads experienced by a BBDB device. Additional support plates were added to this structure to account for loads arising from the mooring line attachment points. A simplified structure was designed in a modular fashion. This simplified design allows easy alterations to the buoyancy chambers and uncomplicated analysis of resulting changes in buoyancy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Model Structure and Climate Data Uncertainty in Historical Simulations of the Terrestrial Carbon Cycle (1850–2014)

Abstract The divergence among Earth system models in the terrestrial carbon cycle has prompted interest in how to reduce uncertainty. Previous studies have identified model structural uncertainty arising from process parameterizations and parameter values. The current study highlights the importance of climate forcing in generating carbon cycle uncertainty. We use simulations in which three models (Community Land Model version 4 (CLM4), CLM4.5, CLM5) with substantially different carbon cycles are forced with two climate reconstructions (CRUNCEPv7, Global Soil Wetness Project 3 version 1 (GSWP3v1)) to examine the contributions of model structure and climate to uncertainty in the carbon cycle over the period 1850–2014. Climate uncertainty for global annual net biome production exceeds one third of total uncertainty (defined as the sum of climate and model structure uncertainty) in the first half of the twentieth century, but declines after the 1950s. Global annual gross primary productivity, net primary productivity, heterotrophic respiration, and vegetation and soil carbon stocks have substantial climate uncertainty (relative to total uncertainty) throughout the simulation period. Climate forcing contributes more than one half of total uncertainty for these carbon cycle fluxes and stocks throughout boreal North America and Eurasia, some midlatitude regions, and in eastern Amazonia and western equatorial Africa during the decade 2000–2009. Comparison with observationally based data sets of the carbon cycle using model benchmarking methods provides insight into strengths and deficiencies among models and climate forcings, but we caution against overreliance on benchmarking to discriminate among models. The conceptualization of uncertainty arising from this study implies embracing multiple feasible model simulations rather than focusing on which model or simulation is best.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Applicability of Similarity Principles to Structural Models

A systematic account is given in part I of the use of dimensional analysis in constructing similarity conditions for models and structures. The analysis covers large deflections, buckling, plastic behavior, and materials with nonlinear stress-strain characteristics, as well as the simpler structural problems. (author)

Goodier, J N↗

Applications of model structure determination to flight test data

Several statistical and information criteria need to be considered when selecting an adequate model. Incorrect stability and control derivates result from inadequate aerodynamic model structure. Stepwise regression is used to determine the structure for an adequate model. Flight data which covers a nonlinear aerodynamic model range may be analyzed as a single data set or partitioned into several distinct sets. Stepwise regression for model structure detemination and parameter estimation was successfully applied to three aircraft types (single engine general aviation, unaugmented modern jet fighter, jet transport).

Batterson, J. G.↗

NASTRAN structural model for the large 64-meter antenna pedestal. Part 2: Improved model

Static analysis and a computer structural model for the large 64-m antenna pedestal are developed using the MSC version of the NASTRAN program. This improved pedestal model includes the launch areas and the actual pressure pattern of the oil under the hydrostatic bearing pad. The results obtained from the new improved model have indicated that the deflections due to pad loads are in good agreement with field measurements. The top surface deflection of the pedestal obtained from the NASTRAN model is used as an input to the oil film computer program to determine the minimum oil film thickness under the pad.

Chian, C. T.↗

Development of a thermal and structural model for a NASTRAN finite-element analysis of a hypersonic wing test structure

The development of a thermal and structural model for a hypersonic wing test structure using the NASTRAN finite-element method as its primary analytical tool is described. A detailed analysis was defined to obtain the temperature and thermal stress distribution in the whole wing as well as the five upper and lower root panels. During the development of the models, it was found that the thermal application of NASTRAN and the VIEW program, used for the generation of the radiation exchange coefficients, were definicent. Although for most of these deficiencies solutions could be found, the existence of one particular deficiency in the current thermal model prevented the final computation of the temperature distributions. A SPAR analysis of a single bay of the wing, using data converted from the original NASTRAN model, indicates that local temperature-time distributions can be obtained with good agreement with the test data. The conversion of the NASTRAN thermal model into a SPAR model is recommended to meet the immediate goal of obtaining an accurate thermal stress distribution.

Lameris, J.↗

Determination of airplane model structure from flight data using splines and stepwise regression

A procedure for the determination of airplane model structure from flight data is presented. The model is based on a polynomial spline representation of the aerodynamic coefficients, and the procedure is implemented by use of a stepwise regression. First, a form of the aerodynamic force and moment coefficients amenable to the utilization of splines is developed. Next, expressions for the splines in one and two variables are introduced. Then the steps in the determination of an aerodynamic model structure and the estimation of parameters are discussed briefly. The focus is on the application to flight data of the techniques developed.

Klein, V.↗

Structural model integrity

Many of the practical aspects and problems of ensuring the integrity of a structural model are discussed, as well as the steps which have been taken in the NASTRAN system to assure that these checks can be routinely performed. Model integrity as used applies not only to the structural model but also to the loads applied to the model. Emphasis is also placed on the fact that when dealing with substructure analysis, all of the checking procedures discussed should be applied at the lowest level of substructure prior to any coupling.

Wallerstein, D. V.↗

Screening sensitivity analysis of a PWR fuel assembly FEM structural model

Within the present project, computational methods to describe the static mechanical response of PWR fuel assemblies (FA) in the reactor core are developed. For this purpose a structural model of a PWR fuel assembly has been implemented with the Finite Element Method (FEM) using the ANSYS APDL Mechanical code. The purpose of the model is to investigate the long-term creep deformation of the fuel assemblies in the reactor core, commonly known as fuel assembly bow. FA bow is considered to be a complex process with a large number of influencing mechanisms and many only roughly known boundary conditions. Uncertainty and sensitivity analyses are a common way to investigate the predictive power and reliability of such complex models. Hence, as a first approach to understand the importance of the many model parameters, a qualitative sensitivity analysis of the model was conducted using the screening method proposed by Morris. In the first part of the paper, the FA structural model and its principal parameters are presented. The second part presents first the different simulation experiments used for the screening analyses. Based on the model description, relevant input parameters are then identified and a typical range of values is determined. The sensitivity analysis is performed in two subsequent steps. First, the model is screened for influential stiffness parameters with the objective of stiffening the FA structure. Second, the influence of the uncertain boundary conditions and material models on the FA creep deformation is tested. For the considered FA design it is concluded that the influence of the involved uncertainties is comparable to the influence of the parameters which can increase the stiffness. An integral approach accounting for these uncertainties is hence necessary to predict FA bow reliably in order to take additional measures for a further reduction of FA bow amplitudes. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

OpenMDlr: parallel, open-source tools for general protein structure modeling and refinement from pairwise distances

Easy-to-use, open-source, general-purpose programs for modeling a protein structure from inter-atomic distances are needed for modeling from experimental data and refinement of predicted protein structures. OpenMDlr is an open-source Python package for modeling protein structures from pairwise distances between any atoms, and optionally, dihedral angles. Finally, we provide a user-friendly input format for harnessing modern biomolecular force fields in an easy-to-install package that can efficiently make use of multiple compute cores.

59 BASIC BIOLOGICAL SCIENCES↗

The use of a simplified structural model as an aid in the strain gage calibration of a complex wing

The use of a relatively simple structural model to characterize the load responses of strain gages located on various spars of a delta wing is examined. Strains measured during a laboratory load calibration of a wing structure are compared with calculations obtained from a simplified structural analysis model. Calculated and measured influence coefficient plots that show the shear, bending, and torsion characteristics of typical strain gage bridges are presented. Typical influence coefficient plots are shown for several load equations to illustrate the derivation of the equations from the component strain gage bridges. A relatively simple structural model was found to be effective in predicting the general nature of strain distributions and influence coefficient plots. The analytical processes are shown to be an aid in obtaining a good load calibration. The analytical processes cannot, however, be used in lieu of an actual load calibration of an aircraft wing.

Jenkins, J. M.↗

HAWC2 and BeamDyn: Comparison Between Beam Structural Models for Aero-Servo-Elastic Frameworks

This work presents a comparison of two beam codes for aero-servo-elastic frameworks: a new structural model for the aeroelastic code HAWC2 and a new nonlinear beam model, BeamDyn, for the aeroelastic modularization framework FAST v8. The main goal is to establish the suitability of the two approaches to model the structural behaviour of modern wind turbine blades in operation. Through a series of benchmarking structural cases of increasing complexity, the capability of the two codes to simulate highly nonlinear effects is investigated and analyzed. Results show that even though the geometrically exact beam theory can better model effects such as very large deflections, rotations, and structural couplings, an approach based on a multi-body formulation assembled through linear elements is capable of computing accurate solutions for typical nonlinear beam theory benchmarking cases.

17 WIND ENERGY↗

A discourse on sensitivity analysis for discretely-modeled structures

A descriptive review is presented of the most recent methods for performing sensitivity analysis of the structural behavior of discretely-modeled systems. The methods are generally but not exclusively aimed at finite element modeled structures. Topics included are: selections of finite difference step sizes; special consideration for finite difference sensitivity of iteratively-solved response problems; first and second derivatives of static structural response; sensitivity of stresses; nonlinear static response sensitivity; eigenvalue and eigenvector sensitivities for both distinct and repeated eigenvalues; and sensitivity of transient response for both linear and nonlinear structural response.

Adelman, Howard M.↗

ModBase, a database of annotated comparative protein structure models and associated resources

ModBase (http://salilab.org/modbase) is a database of annotated comparative protein structure models. The models are calculated by ModPipe, an automated modeling pipeline that relies primarily on Modeller for fold assignment, sequence-structure alignment, model building and model assessment (http://salilab.org/modeller/). ModBase currently contains almost 30 million reliable models for domains in 4.7 million unique protein sequences. ModBase allows users to compute or update comparative models on demand, through an interface to the ModWeb modeling server (http://salilab.org/ modweb). ModBase models are also available through the Protein Model Portal (http://www.prote inmodelportal.org/). Recently developed associated resources include the AllosMod server for modeling ligand-induced protein dynamics (http://salilab.org/ allosmod), the AllosMod-FoXS server for predicting a structural ensemble that fits an SAXS profile (http://salilab.org/allosmod-foxs), the FoXSDock server for protein–protein docking filtered by an SAXS profile (http://salilab.org/foxsdock), the SAXS Merge server for automatic merging of SAXS profiles (http://salilab.org/saxsmerge) and the Pose & Rank server for scoring protein–ligand complexes (http://salilab.org/poseandrank). In this update, we also highlight two applications of ModBase: a PSI:Biology initiative to maximize the structural coverage of the human alpha-helical transmembrane proteome and a determination of structural determinants of human immunodeficiency virus-1 protease specificity.

59 BASIC BIOLOGICAL SCIENCES↗