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Lunar dust is recognized to be a highly reactive material in its native state. Many, if not all Constellation systems will be affected by its adhesion, abrasion, and reactivity. A critical requirement to develop successful strategies for dealing with lunar dust and designing tolerant systems will be to produce similar material for ground-based testing.
We have employed a Hamiltonian model based on a self-consistent Gaussian appoximation to examine the unfolding process of proteins in external - both mechanical and thermal - force elds. The motivation was to investigate the unfolding pathways of proteins by including only the essence of the important interactions of the native-state topology. Furthermore, if such a model can indeed correctly predict the physics of protein unfolding, it can complement more computationally expensive simulations and theoretical work. The self-consistent Gaussian approximation by Micheletti et al. has been incorporated in our model to make the model mathematically tractable by signi cantly reducing the computational cost. All thermodynamic properties and pair contact probabilities are calculated by simply evaluating the values of a series of Incomplete Gamma functions in an iterative manner. We have compared our results to previous molecular dynamics simulation and experimental data for the mechanical unfolding of the giant muscle protein Titin (1TIT). Our model, especially in light of its simplicity and excellent agreement with experiment and simulation, demonstrates the basic physical elements necessary to capture the mechanism of protein unfolding in an external force field.
Fine, electrically charged, glass like dust particles caused significant damage to the Apollo EMU9 during lunar EVAs, identified as one of the greatest challenges to future exploration. Passive Lunar Dust Mitigation Devices (LDMD) were developed, within a SBIR Phase II, to prohibit this dust from interrupting venting space suit component operation. A Computational Fluid-Dynamics and Discrete Element Method (CFD-DEM) Simulation Tool was developed at the University of Colorado, Boulder to predict venting gas flow ability to self-clean adhered dust particles from LDMD surfaces. Lunar dust properties (i.e., adhesion and cohesion strengths) required to complete Simulation Tool analysis are relatively unknown due to considerable differences between the Earth and the Moon (i.e., gravity, humidity) and due to an absence of dust particles in their native state. Analytically determining gas flow velocity, density and direction within the fluid Boundary Layer, microns from LDMD surfaces presented a second challenge. Dusty Plasma Chamber testing is being performed at Auburn University, Auburn to observe electrostatically charged dust behavior as it adheres to LDMD prototypes and specific geometry and is then blown away by metered gas flow. Test articles were developed to offer insight into the impact of different flow geometries, surface roughness and dust removal within the gas Boundary-Layer. Observed dust behavior is currently being developed to support the CFD-DEM analysis. Many Simulation Tool analytical cases have been processed to support the intention of completing sensitivity studies to assess how different dust adherence values and Boundary Layer fluid properties impact LDMD self-cleaning effectivity.
Ion channels are pore-forming assemblies of transmembrane proteins that mediate and regulate ion transport through cell walls. They are ubiquitous to all life forms. In humans and other higher organisms they play the central role in conducting nerve impulses. They are also essential to cardiac processes, muscle contraction and epithelial transport. Ion channels from lower organisms can act as toxins or antimicrobial agents, and in a number of cases are involved in infectious diseases. Because of their important and diverse biological functions they are frequent targets of drug action. Also, simple natural or synthetic channels find numerous applications in biotechnology. For these reasons, studies of ion channels are at the forefront of biophysics, structural biology and cellular biology. In the last decade, the increased availability of X-ray structures has greatly advanced our understanding of ion channels. However, their mechanism of action remains elusive. This is because, in order to assist controlled ion transport, ion channels are dynamic by nature, but X-ray crystallography captures the channel in a single, sometimes non-native state. To explain how ion channels work, X-ray structures have to be supplemented with dynamic information. In principle, molecular dynamics (MD) simulations can aid in providing this information, as this is precisely what MD has been designed to do. However, MD simulations suffer from their own problems, such as inability to access sufficiently long time scales or limited accuracy of force fields. To assess the reliability of MD simulations it is only natural to turn to the main function of channels - conducting ions - and compare calculated ionic conductance with electrophysiological data, mainly single channel recordings, obtained under similar conditions. If this comparison is satisfactory it would greatly increase our confidence that both the structures and our computational methodologies are sufficiently accurate. Channel conductance, defined as the ratio of ionic current through the channel to applied voltage, can be calculated in MD simulations by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. If the current is small, a voltage significantly higher than the experimental one needs to be applied to collect sufficient statistics of ion crossing events. Then, the calculated conductance has to be extrapolated to the experimental voltage using procedures of unknown accuracy. Instead, we propose an alternative approach that applies if ion transport through channels can be described with sufficient accuracy by the one-dimensional diffusion equation in the potential given by the free energy profile and applied voltage. Then, it is possible to test the assumptions of the equation, recover the full voltage/current dependence, determine the reliability of the calculated conductance and reconstruct the underlying (equilibrium) free energy profile, all from MD simulations at a single voltage. We will present the underlying theory, model calculations that test this theory and simulations on ion conductance through a channel that has been extensively studied experimentally. To our knowledge this is the first case in which the complete, experimentally measured dependence of the current on applied voltage has been reconstructed from MD simulations.
One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous mixing. A similar difficulty may be encountered in any method relying on global modifications of phase space.
Recent, revolutionary progress in genomics and structural, molecular and cellular biology has created new opportunities for molecular-level computer simulations of biological systems by providing vast amounts of data that require interpretation. These opportunities are further enhanced by the increasing availability of massively parallel computers. For many problems, the method of choice is classical molecular dynamics (iterative solving of Newton's equations of motion). It focuses on two main objectives. One is to calculate the relative stability of different states of the system. A typical problem that has' such an objective is computer-aided drug design. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), "native" state. Perhaps the best example of such a problem is protein folding. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to "quasi non-ergodicity", whereby a part of phase space is inaccessible on time scales of the simulation. To overcome this difficulty and to extend molecular dynamics to "biological" time scales (millisecond or longer) new physical formulations and new algorithmic developments are required. To be efficient they should account for natural limitations of multi-processor computer architecture. I will present work along these lines done in my group. In particular, I will focus on a new approach to calculating the free energies (stability) of different states and to overcoming "the curse of rare events". I will also discuss algorithmic improvements to multiple time step methods and to the treatment of slowly decaying, log-ranged, electrostatic effects.
A NASA RPC (Rapid Prototyping Capability) experiment was conducted to assess the potential of VIIRS (Visible/Infrared Imager/Radiometer Suite) data for monitoring non-native gypsy moth (Lymantria dispar) defoliation of forests. This experiment compares defoliation detection products computed from simulated VIIRS and from MODIS (Moderate Resolution Imaging Spectroradiometer) time series products as potential inputs to a forest threat EWS (Early Warning System) being developed for the USFS (USDA Forest Service). Gypsy moth causes extensive defoliation of broadleaved forests in the United States and is specifically identified in the Healthy Forest Restoration Act (HFRA) of 2003. The HFRA mandates development of a national forest threat EWS. This system is being built by the USFS and NASA is aiding integration of needed satellite data products into this system, including MODIS products. This RPC experiment enabled the MODIS follow-on, VIIRS, to be evaluated as a data source for EWS forest monitoring products. The experiment included 1) assessment of MODIS-simulated VIIRS NDVI products, and 2) evaluation of gypsy moth defoliation mapping products from MODIS-simulated VIIRS and from MODIS NDVI time series data. This experiment employed MODIS data collected over the approximately 15 million acre mid-Appalachian Highlands during the annual peak defoliation time frame (approximately June 10 through July 27) during 2000-2006. NASA Stennis Application Research Toolbox software was used to produce MODIS-simulated VIIRS data and NASA Stennis Time Series Product Tool software was employed to process MODIS and MODIS-simulated VIIRS time series data scaled to planetary reflectance. MODIS-simulated VIIRS data was assessed through comparison to Hyperion-simulated VIIRS data using data collected during gypsy moth defoliation. Hyperion-simulated MODIS data showed a high correlation with actual MODIS data (NDVI R2 of 0.877 and RMSE of 0.023). MODIS-simulated VIIRS data for the same date showed moderately high correlation with Hyperion-simulated VIIRS data (NDVI R2 of 0.62 and RMSE of 0.035), even though the datasets were collected about a half an hour apart during changing weather conditions. MODIS products (MOD02, MOD09, and MOD13) and MOD02-simulated VIIRS time series data were used to generate defoliation mapping products based on image classification and image differencing change detection techniques. Accuracy of final defoliation mapping products was assessed by image interpreting over 170 randomly sampled locations found on Landsat and ASTER data in conjunction with defoliation map data from the USFS. The MOD02-simulated VIIRS 400-meter NDVI classification produced a similar overall accuracy (87.28 percent with 0.72 Kappa) to the MOD02 250-meter NDVI classification (86.71 percent with 0.71 Kappa). In addition, the VIIRS 400-meter NDVI, MOD02 250-meter NDVI, and MOD02 500-meter NDVI showed good user and producer accuracies for the defoliated forest class (70 percent) and acceptable Kappa values (0.66). MOD02 and MOD02-simulated VIIRS data both showed promise as data sources for regional monitoring of forest disturbance due to insect defoliation.
This software translates MAPGEN (Europa and APGEN) domains to ASPEN, and the resulting domain can be used to perform planning for the Mars Exploration Rover (MER). In other words, this is a conversion of two distinct planning languages (both declarative and procedural) to a third (declarative) planning language in order to solve the problem of faithful translation from mixed-domain representations into the ASPEN Modeling Language. The MAPGEN planning system is an example of a hybrid procedural/declarative system where the advantages of each are leveraged to produce an effective planner/scheduler for MER tactical planning. The adaptation of the planning system (ASPEN) was investigated, and, with some translation, much of the procedural knowledge encoding is amenable to declarative knowledge encoding. The approach was to compose translators from the core languages used for adapting MAGPEN, which consists of Europa and APGEN. Europa is a constraint- based planner/scheduler where domains are encoded using a declarative model. APGEN is also constraint-based, in that it tracks constraints on resources and states and other variables. Domains are encoded in both constraints and code snippets that execute according to a forward sweep through the plan. Europa and APGEN communicate to each other using proxy activities in APGEN that represent constraints and/or tokens in Europa. The composition of a translator from Europa to ASPEN was fairly straightforward, as ASPEN is also a declarative planning system, and the specific uses of Europa for the MER domain matched ASPEN s native encoding fairly closely. On the other hand, translating from APGEN to ASPEN was considerably more involved. On the surface, the types of activities and resources one encodes in APGEN appear to match oneto- one to the activities, state variables, and resources in ASPEN. But, when looking into the definitions of how resources are profiled and activities are expanded, one sees code snippets that access various information available during planning for the moment in time being planned to decide at the time what the appropriate profile or expansion is. APGEN is actually a forward (in time) sweeping discrete event simulator, where the model is composed of code snippets that are artfully interleaved by the engine to produce a plan/schedule. To solve this problem, representative code is simulated as a declarative series of task expansions. Predominantly, three types of procedural models were translated: loops, if statements, and code blocks. Loops and if statements were handled using controlled task expansion, and code blocks were handled using constraint networks that maintained the generation of results based on what the order of execution would be for a procedural representation. One advantage with respect to performance for MAPGEN is the use of APGEN s GUI. This GUI is written in C++ and Motif, and performs very well for large plans.
Regional water cycles of reanalyses do not follow theoretical assumptions applicable to pure simulated budgets. The data analysis changes the wind, temperature and moisture, perturbing the theoretical balance. Of course, the analysis is correcting the model forecast error, so that the state fields should be more aligned with observations. Recently, it has been reported that the moisture convergence over continental regions, even those with significant quantities of radiosonde profiles present, can produce long term values not consistent with theoretical bounds. Specifically, long averages over continents produce some regions of moisture divergence. This implies that the observational analysis leads to a source of water in the region. One such region is the Unite States Great Plains, which many radiosonde and lidar wind observations are assimilated. We will utilize a new ancillary data set from the MERRA reanalysis called the Gridded Innovations and Observations (GIO) which provides the assimilated observations on MERRA's native grid allowing more thorough consideration of their impact on regional and global climatology. Included with the GIO data are the observation minus forecast (OmF) and observation minus analysis (OmA). Using OmF and OmA, we can identify the bias of the analysis against each observing system and gain a better understanding of the observations that are controlling the regional analysis. In this study we will focus on the wind and moisture assimilation.
The California Sacramento-San Joaquin River Delta is the hub for California’s water supply, conveying water from Northern to Southern California agriculture and communities while supporting important ecosystem services, agriculture, and communities in the Delta. Changes in climate, long-term drought, water quality changes, and expansion of invasive aquatic plants threatens ecosystems, impedes ecosystem restoration, and is economically, environmentally, and sociologically detrimental to the San Francisco Bay/California Delta complex. NASA Ames Research Center and the USDA-ARS partnered with the State of California and local governments to develop science-based, adaptive-management strategies for the Sacramento-San Joaquin Delta. The project combines science, operations, and economics related to integrated management scenarios for aquatic weeds to help land and waterway managers make science-informed decisions regarding management and outcomes. The team provides a comprehensive understanding of agricultural and urban land use in the Delta and the major water sheds (San Joaquin/Sacramento) supplying the Delta and interaction with drought and climate impacts on the environment, water quality, and weed growth. The team recommends conservation and modified land-use practices and aids local Delta stakeholders in developing management strategies. New remote sensing tools have been developed to enhance ability to assess conditions, inform decision support tools, and monitor management practices. Science gaps in understanding how native and invasive plants respond to altered environmental conditions are being filled and provide critical biological response parameters for Delta-SWAT simulation modeling. Operational agencies such as the California Department of Boating and Waterways provide testing and act as initial adopter of decision support tools. Methods developed by the project can become routine land and water management tools in complex river delta systems.
The California Sacramento-San Joaquin River Delta is the hub for California's water supply, conveying water from Northern to Southern California agriculture and communities while supporting important ecosystem services, agriculture, and communities in the Delta. Changes in climate, long-term drought, water quality changes, and expansion of invasive aquatic plants threatens ecosystems, impedes ecosystem restoration, and is economically, environmentally, and sociologically detrimental to the San Francisco Bay/California Delta complex. NASA Ames Research Center and the USDA-ARS partnered with the State of California and local governments to develop science-based, adaptive-management strategies for the Sacramento-San Joaquin Delta. The project combines science, operations, and economics related to integrated management scenarios for aquatic weeds to help land and waterway managers make science-informed decisions regarding management and outcomes. The team provides a comprehensive understanding of agricultural and urban land use in the Delta and the major water sheds (San Joaquin/Sacramento) supplying the Delta and interaction with drought and climate impacts on the environment, water quality, and weed growth. The team recommends conservation and modified land-use practices and aids local Delta stakeholders in developing management strategies. New remote sensing tools have been developed to enhance ability to assess conditions, inform decision support tools, and monitor management practices. Science gaps in understanding how native and invasive plants respond to altered environmental conditions are being filled and provide critical biological response parameters for Delta-SWAT simulation modeling. Operational agencies such as the California Department of Boating and Waterways provide testing and act as initial adopter of decision support tools. Methods developed by the project can become routine land and water management tools in complex river delta systems.
OurOcean Portal 2.0 (http:// ourocean.jpl.nasa.gov) is a software system designed to enable users to easily gain access to ocean observation data, both remote-sensing and in-situ, configure and run an Ocean Model with observation data assimilated on a remote computer, and visualize both the observation data and the model outputs. At present, the observation data and models focus on the California coastal regions and Prince William Sound in Alaska. This system can be used to perform both real-time and retrospective analyses of remote-sensing data and model outputs. OurOcean Portal 2.0 incorporates state-of-the-art information technologies (IT) such as MySQL database, Java Web Server (Apache/Tomcat), Live Access Server (LAS), interactive graphics with Java Applet at the Client site and MatLab/GMT at the server site, and distributed computing. OurOcean currently serves over 20 real-time or historical ocean data products. The data are served in pre-generated plots or their native data format. For some of the datasets, users can choose different plotting parameters and produce customized graphics. OurOcean also serves 3D Ocean Model outputs generated by ROMS (Regional Ocean Model System) using LAS. The Live Access Server (LAS) software, developed by the Pacific Marine Environmental Laboratory (PMEL) of the National Oceanic and Atmospheric Administration (NOAA), is a configurable Web-server program designed to provide flexible access to geo-referenced scientific data. The model output can be views as plots in horizontal slices, depth profiles or time sequences, or can be downloaded as raw data in different data formats, such as NetCDF, ASCII, Binary, etc. The interactive visualization is provided by graphic software, Ferret, also developed by PMEL. In addition, OurOcean allows users with minimal computing resources to configure and run an Ocean Model with data assimilation on a remote computer. Users may select the forcing input, the data to be assimilated, the simulation period, and the output variables and submit the model to run on a backend parallel computer. When the run is complete, the output will be added to the LAS server for