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At least 145 records · Page 8

Connect the Dots: In Situ 4-D Seismic Monitoring of CO 2 Storage With Spatio-Temporal CNNs

4-D seismic imaging has been widely used in CO 2 sequestration projects to monitor the fluid flow in the volumetric subsurface region that is not sampled by wells. Ideally, real-time monitoring and near-future forecasting would provide site operators with great insights to understand the dynamics of the subsurface reservoir and assess any potential risks. However, due to obstacles such as high deployment cost, availability of acquisition equipment, exclusion zones around surface structures, only very sparse seismic imaging data can be obtained during monitoring. That leads to an unavoidable and growing knowledge gap over time. The operator needs to understand the fluid flow throughout the project lifetime and the seismic data are only available at a limited number of times. This is insufficient for understanding reservoir behavior. To overcome those challenges, we have developed spatio-temporal neural-network-based models that can produce high-fidelity interpolated or extrapolated images effectively and efficiently. Specifically, our models are built on an autoencoder, and incorporate the long short-term memory (LSTM) structure with a new loss function regularized by optical flow. We validate the performance of our models using real 4-D post-stack seismic imaging data acquired at the Sleipner CO 2 sequestration field. We employ two different strategies in evaluating our models. Numerically, we compare our models with different baseline approaches using classic pixel-based metrics. We also conduct a blind survey and collect a total of 20 responses from domain experts to evaluate the quality of data generated by our models. Finally, via both numerical and expert evaluation, we conclude that our models can produce high-quality 2-D/3-D seismic imaging data at a reasonable cost, offering the possibility of real-time monitoring or even near-future forecasting of the CO 2 storage reservoir.

4-D seismic imaging↗

Fracture Network Prediction Using Physics-based Machine Learning Algorithms

In recent years, systematic CO2 injection into geological reservoirs across the U.S. has gained traction as a strategy to mitigate greenhouse gas emissions. This approach necessitates precise monitoring to ensure secure containment, minimize risks, and optimize storage management. Our study leverages machine learning (ML) techniques to advance the understanding of CO2 injection processes, focusing on the Illinois Basin. Over a three-year injection period, we analyzed microseismic data, identifying 19 temporal intervals with significant bottom-hole pressure changes. By partitioning microseismic events into these intervals and estimating b-values, we revealed over 100 clusters of events related to fracture initiation or reactivation. Advanced spatial analysis highlighted horizontally-oriented fractures along the NNW-SSE axis. This quantification of fracture networks informs dynamic injection scheduling, work-over strategies, and risk assessments, enhancing carbon capture, utilization, and storage (CCUS) operations. Additionally, our methodology offers valuable insights for oil and gas operations and geothermal development, supporting fracture-based monitoring and risk mitigation.

Kumar, Abhash↗

Long Cable Deployments During Martian Touchdown: Lessons Learned

The launch of NASA/JPL's next generation Mars rover is planned for the fall of 2011. The landing scheme chosen for this rover represents a step forward in unmanned payload delivery. The rover will be lowered from a rocket powered descent stage and then placed onto the surface while hanging from three bridles. During this touchdown event, the communication between the rover and descent stage is maintained by an electrical umbilical cable which is deployed in parallel with the structural bridles. During the development of the deployment device for the electrical umbilical, many obstacles were identified and overcome. Many of these challenges were due in large part to the helical nature of the packing geometry of the umbilical cable. And although none of these issues resulted in the failure of the design, they increased both development and assembly time. Many of the issues and some of the benefits of a helical deployment were not immediately apparent during the trade studies carried out during the deployment selection process. Tests were conducted upon completion of the device in order to characterize both the deployment and separation characteristics of the cable. Extraction loads were needed for inputs to touchdown models and separation dynamics were required to assess cable-rover recontact risk. Understanding the pros and cons surrounding the deployment of a helically packed cable would most certainly influence the outcome of future trade studies surrounding the selection of cable deployment options.

Mars Science Lab↗

Humic Acid Complexation of Th, Hf and Zr in Ligand Competition Experiments: Metal Loading and Ph Effects

The mobility of metals in soils and subsurface aquifers is strongly affected by sorption and complexation with dissolved organic matter, oxyhydroxides, clay minerals, and inorganic ligands. Humic substances (HS) are organic macromolecules with functional groups that have a strong affinity for binding metals, such as actinides. Thorium, often studied as an analog for tetravalent actinides, has also been shown to strongly associate with dissolved and colloidal HS in natural waters. The effects of HS on the mobilization dynamics of actinides are of particular interest in risk assessment of nuclear waste repositories. Here, we present conditional equilibrium binding constants (Kc, MHA) of thorium, hafnium, and zirconium-humic acid complexes from ligand competition experiments using capillary electrophoresis coupled with ICP-MS (CE- ICP-MS). Equilibrium dialysis ligand exchange (EDLE) experiments using size exclusion via a 1000 Damembrane were also performed to validate the CE-ICP-MS analysis. Experiments were performed at pH 3.5-7 with solutions containing one tetravalent metal (Th, Hf, or Zr), Elliot soil humic acid (EHA) or Pahokee peat humic acid (PHA), and EDTA. CE-ICP-MS and EDLE experiments yielded nearly identical binding constants for the metal- humic acid complexes, indicating that both methods are appropriate for examining metal speciation at conditions lower than neutral pH. We find that tetravalent metals form strong complexes with humic acids, with Kc, MHA several orders of magnitude above REE-humic complexes. Experiments were conducted at a range of dissolved HA concentrations to examine the effect of [HA]/[Th] molar ratio on Kc, MHA. At low metal loading conditions (i.e. elevated [HA]/[Th] ratios) the ThHA binding constant reached values that were not affected by the relative abundance of humic acid and thorium. The importance of [HA]/[Th] molar ratios on constraining the equilibrium of MHA complexation is apparent when our estimated Kc, MHA values attained at very low metal loading conditions are compared to existing literature data. Overall, experimental data suggest that the tetravalent transition metal/-actinide-humic acid complexation is important over a wide range of pH values, including mildly acidic conditions, and thus, these complexes should be included in speciation models.

humic acid↗

Risk-Informed ATF and FLEX Analysis for an Enhanced Resilient BWR Under Design-Basis and Beyond-Design-Basis Accidents

This report documents the activities performed by the Idaho National Laboratory (INL) during fiscal year (FY) 2020 for the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program, Risk-Informed System Analysis (RISA) Pathway, Enhanced Resilient Plant (ERP) Systems research. The purpose of the RISA Pathway research and development is to support plant owner-operator decisions with the aim to improve the economics, reliability, and maintain the high levels of safety of current nuclear power plants over periods of extended plant operations. The concept of ERP refers to the combinations of accident-tolerant fuel (ATF), optimal use of diverse and flexible coping strategy (FLEX), enhancements to plant components and systems, and the incorporation of augmented or new passive cooling systems, as well as improved fuel cycle efficiency. The objective of the ERP research effort is to use the RISA methods and toolkit in industry applications, including methods development and early demonstration of technologies, in order to enhance existing reactors’ safety features (both active and passive) and to substantially reduce operating costs through risk-informed approaches to plant design modifications to the plant and their characterization. One main focus of the FY 2020 efforts documented in this report was to extend the analyses conducted in FYs 2018 and 2019 for a pressurized water reactor (PWR) to a boiling water reactor (BWR). The same analysis process, risk analysis approaches, and analysis tools as in the previous work for PWR were used for a generic BWR with near-term ATF cladding (i.e., Iron-Chromium-Aluminum [FeCrAl] cladding and Chromium [Cr]-coated cladding) designs under the postulated station blackout (SBO) and medium loss-of-coolant (MLOCA) accident scenarios. In addition, a FLEX model was developed and incorporated into a generic BWR probabilistic risk assessment (PRA) model using the INL-developed software tool, Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE), to assess the risk impact from FLEX. The other main focus of the FY 2020 efforts was to advance analysis methods, including developing dynamic approach for FLEX human reliability analysis (HRA) using the INL-developed software tool, Event Modeling Risk Assessment using Linked Diagrams (EMRALD), as well as developing a multicriterion benefit evaluation (MCBE) method for evaluating costs and benefits of safety enhancements in nuclear power plants (NPPs). As a case study, the MCBE method was applied to evaluate the costs and benefits brought by FLEX implementation.

99 GENERAL AND MISCELLANEOUS↗

Buffet test in the National Transonic Facility

A buffet test of a commercial transport model was accomplished in the National Transonic Facility at the NASA Langley Research Center. This aeroelastic test was unprecedented for this wind tunnel and posed a high risk to the facility. This paper presents the test results from a structural dynamics and aeroelastic response point of view and describes the activities required for the safety analysis and risk assessment. The test was conducted in the same manner as a flutter test and employed onboard dynamic instrumentation, real time dynamic data monitoring, automatic, and manual tunnel interlock systems for protecting the model. The procedures and test techniques employed for this test are expected to serve as the basis for future aeroelastic testing in the National Transonic Facility. This test program was a cooperative effort between the Boeing Commercial Airplane Company and the NASA Langley Research Center.

Young, Clarence P., Jr.↗

Draper Station Analysis Tool

Draper Station Analysis Tool (DSAT) is a computer program, built on commercially available software, for simulating and analyzing complex dynamic systems. Heretofore used in designing and verifying guidance, navigation, and control systems of the International Space Station, DSAT has a modular architecture that lends itself to modification for application to spacecraft or terrestrial systems. DSAT consists of user-interface, data-structures, simulation-generation, analysis, plotting, documentation, and help components. DSAT automates the construction of simulations and the process of analysis. DSAT provides a graphical user interface (GUI), plus a Web-enabled interface, similar to the GUI, that enables a remotely located user to gain access to the full capabilities of DSAT via the Internet and Webbrowser software. Data structures are used to define the GUI, the Web-enabled interface, simulations, and analyses. Three data structures define the type of analysis to be performed: closed-loop simulation, frequency response, and/or stability margins. DSAT can be executed on almost any workstation, desktop, or laptop computer. DSAT provides better than an order of magnitude improvement in cost, schedule, and risk assessment for simulation based design and verification of complex dynamic systems.

Bedrossian, Nazareth↗

Buffet test in the National Transonic Facility

A buffet test of a commercial transport model was accomplished in the National Transonic Facility at the NASA Langley Research Center. This aeroelastic test was unprecedented for this wind tunnel and posed a high risk for the facility. Presented here are the test results from a structural dynamics and aeroelastic response point of view. The activities required for the safety analysis and risk assessment are described. The test was conducted in the same manner as a flutter test and employed on-board dynamic instrumentation, real time dynamic data monitoring, and automatic and manual tunnel interlock systems for protecting the model.

Young, Clarence P., Jr.↗

Dynamic Modeling of Ascent Abort Scenarios for Crewed Launches

For the last 30 years, the United States' human space program has been focused on low Earth orbit exploration and operations with the Space Shuttle and International Space Station programs. After over 40 years, the U.S. is again working to return humans beyond Earth orbit. To do so, NASA is developing a new launch vehicle and spacecraft to provide this capability. The launch vehicle is referred to as the Space Launch System (SLS) and the spacecraft is called Orion. The new launch system is being developed with an abort system that will enable the crew to escape launch failures that would otherwise be catastrophic as well as probabilistic design requirements set for probability of loss of crew (LOC) and loss of mission (LOM). In order to optimize the risk associated with designing this new launch system, as well as verifying the associated requirements, NASA has developed a comprehensive Probabilistic Risk Assessment (PRA) of the integrated ascent phase of the mission that includes the launch vehicle, spacecraft and ground launch facilities. Given the dynamic nature of rocket launches and the potential for things to go wrong, developing a PRA to assess the risk can be a very challenging effort. Prior to launch and after the crew has boarded the spacecraft, the risk exposure time can be on the order of three hours. During this time, events may initiate from either the spacecraft, the launch vehicle, or the ground systems, thus requiring an emergency egress from the spacecraft to a safe ground location or a pad abort via the spacecraft's launch abort system. Following launch, again either the spacecraft or the launch vehicle can initiate the need for the crew to abort the mission and return home. Obviously, there are thousands of scenarios whose outcome depends on when the abort is initiated during ascent and how the abort is performed. This includes modeling the risk associated with explosions and benign system failures that require aborting a spacecraft under very dynamic conditions, particularly in the lower atmosphere, and returning the crew home safely. This paper will provide an overview of the PRA model that has been developed of this new launch system, including some of the challenges that are associated with this effort.

Bigler, Mark↗

Dynamic Modeling of Ascent Abort Scenarios for Crewed Launches

For the last 30 years, the United States's human space program has been focused on low Earth orbit exploration and operations with the Space Shuttle and International Space Station programs. After nearly 50 years, the U.S. is again working to return humans beyond Earth orbit. To do so, NASA is developing a new launch vehicle and spacecraft to provide this capability. The launch vehicle is referred to as the Space Launch System (SLS) and the spacecraft is called Orion. The new launch system is being developed with an abort system that will enable the crew to escape launch failures that would otherwise be catastrophic as well as probabilistic design requirements set for probability of loss of crew (LOC) and loss of mission (LOM). In order to optimize the risk associated with designing this new launch system, as well as verifying the associated requirements, NASA has developed a comprehensive Probabilistic Risk Assessment (PRA) of the integrated ascent phase of the mission that includes the launch vehicle, spacecraft and ground launch facilities. Given the dynamic nature of rocket launches and the potential for things to go wrong, developing a PRA to assess the risk can be a very challenging effort. Prior to launch and after the crew has boarded the spacecraft, the risk exposure time can be on the order of three hours. During this time, events may initiate from either of the spacecraft, the launch vehicle, or the ground systems, thus requiring an emergency egress from the spacecraft to a safe ground location or a pad abort via the spacecraft's launch abort system. Following launch, again either the spacecraft or the launch vehicle can initiate the need for the crew to abort the mission and return to the home. Obviously, there are thousands of scenarios whose outcome depends on when the abort is initiated during ascent as to how the abort is performed. This includes modeling the risk associated with explosions and benign system failures that require aborting a spacecraft under very dynamic conditions, particularly in the lower atmosphere, and returning the crew home safely. This paper will provide an overview of the PRA model that has been developed of this new launch system, including some of the challenges that are associated with this effort. Key Words: PRA, space launches, human space program, ascent abort, spacecraft, launch vehicles

Bigler, Mark↗

Ushering in the New Age of Laboratories: Smart Labs in Practice; Preprint

Ventilation is the first line of defense against airborne hazards produced during research activities in laboratories. A vital component to maintaining healthy, safe, indoor air quality, laboratory ventilation systems are often victim to ineffective operation, posing a risk to an organization's most important asset - the researchers. Furthermore, system inefficiencies can lead to up to 50% wasted energy. By providing a framework to improve the safety and energy efficiency through optimized ventilation and operations, the Smart Labs Toolkit guides laboratory stakeholders through a straight-forward, holistic approach to achieving a dynamic Smart Labs program. A Smart Labs program employs a combination of physical, administrative, and management techniques to plan, assess, optimize, and manage high-performance laboratories. Grounded in the Smart Labs methodology, the National Renewable Energy Laboratory (NREL) implemented a successful Smart Labs program to oversee the design, construction, maintenance, and operations of its laboratories. To accomplish this effort, NREL's key stakeholders created an internal partnership to align NREL's existing laboratories with Smart Labs principles and solidify organizational roles for the safe and efficient operation of laboratory assets. The program provides the groundwork for decarbonization strategies centered around building operation. This paper outlines best practices employed by NREL to develop a cross-cutting Smart Labs team, garner managerial support, and effectively communicate of goals around safety and energy. Strategies include specific Smart Labs best practices, such as implementing a Laboratory Ventilation Risk Assessment - a systematic process for identifying risk due to airborne hazards and informing dynamic, demand-based ventilation to optimize safety and efficiency.

decarbonization↗

Assessing the Effect of Spaceflight on the Propensity for Astronauts to Develop Disk Herniation

BACKGROUND: A previous study [1] reported that the instantaneous risk of developing a Herniated Nucleus Pulposus (HNP) was higher in astronauts who had flown at least one mission, as compared with those in the corps who had not yet flown. However, the study only analyzed time to HNP after the first mission (if any) and did not account for the possible effects of multiple missions. While many HNP's occurred well into astronauts' careers or in some cases years after retirement, the higher incidence of HNPs relatively soon after completion of space missions appears to indicate that spaceflight may lead to an increased risk of HNP. The purpose of this study was to support the Human System Risk Board assessment of back pain, evaluate the risk of injury due to dynamic loads, and update the previous dataset which contained events up to December 31, 2006. METHODS: Data was queried from the electronic medical record and provided by the Lifetime Surveillance of Astronaut Health. The data included all 330 United States astronauts from 1959 through February 2014. Cases were confirmed by Magnetic Resonance Imaging, Computerized Tomography, Myelography, operative findings, or through clinical confirmation with a neurologist or neurosurgeon. In this analysis, astronauts who had an HNP at selection into the corps or had an HNP diagnosis prior to their first flight were excluded. The statistical challenges in using the available data to separate effects of spaceflight from those associated with general astronaut training and lifestyle on propensity to develop HNPs are many. The primary outcome is reported date of first HNP (if any), which at best is only an approximation to the actual time of occurrence. To properly analyze this data with a survival analysis model, one must also know the "exposure" time - i.e. how long each astronaut has been at risk for developing an HNP. If an HNP is reported soon after a mission, is it mission caused or general? If the former, exposure time should be counted from the time of landing (assuming the risk of HNP occurring during a mission is zero). If the latter, exposure time should be counted from the time of selection; however we can't directly know which one to use. In our analysis we take both of these possibilities into account with a competing risks model, wherein two distinct stochastic processes are going on: TG = time to HNP (general) and TS = time to HNP (spaceflight). Under this type of model, whichever of these occurs first is what we observe; in other words we don't observe TG or TS, only min(TG, TS). Here, we parameterized the model in terms of separate Weibull hazard functions for each process and estimated all parameters using maximum likelihood. In addition, we allowed for a "cured fraction" - i.e. the possibility that some astronauts may never develop an HNP. RESULTS: Results will include a depiction of the competing hazard functions as well as a probability curve for the relative likelihood that an HNP reported at a given time after a mission is actually mission caused. Other factors, such as dwell time in microgravity and vehicle landing environment will be explored. An overall assessment as to whether spaceflight truly exacerbates HNP risk will be made.

Feiveson, A. H.↗

Introducing new technologies into Space Station subsystems

A new systems engineering technology has been developed and applied to Shuttle processing. The new engineering approach emphasizes the identification, quantitative assessment, and management of system performance and risk related to the dynamic nature of requirements, technology, and operational concepts. The Space Shuttle Tile Automation System is described as an example of the first application of the new engineering technology. Lessons learned from the Shuttle processing experience are examined, and concepts are presented which are applicable to the design and development of the Space Station Freedom.

Wiskerchen, Michael J.↗

Dynamic Probabilistic Safety Assessment Studies for Advanced Reactor Using RAVEN

Probabilistic Safety Assessment (PSA) is used extensively to evaluate the risks associated with complex engineering systems like Nuclear Power Plants (NPPs). Current PSA models are based on the Event-Tree/Fault-Tree (ET/FT) methodology. ET and FT models are static and are based on Boolean logic approaches. In the past, concerns have been raised in the literature regarding the capability of the traditional static modelling approaches to adequately account for the impact of process, hardware, software, firmware and human interactions on the stochastic system behaviour. To overcome the limitations of the traditional approach to PSA, several dynamic PSA methodologies have been proposed. One of the dynamic PSA methodologies used for dynamic evaluations is Dynamic Event Tree (DET) framework which can be used to assess the impact of the parameter variability and scenario dynamics on the PSA model for the initiating event. The DET framework couples the stochastic model (number of component/trains that start on demand, operator action timing, etc.) with a Thermal-Hydraulic (TH) model of the plant. This paper explores the use of DET along with a case study on advanced reactor. The initiating event selected for the study was Class IV power supply failure event. The TH analysis considering uncertainty in various parameters was performed using RELAP5 and Reactor Analysis and Virtual control ENvironment (RAVEN) tool. Based on the uncertainty analysis, it is concluded that the peak clad temperatures (PCT) are within the limits in all the code runs implying a high-degree of safety margin. However, variation in time to reach the PCT was observed among the code runs and the mean time to reach the PCT was found to be around 8590sec (approximately 2.4 hours). Hence, sufficient time margin is available for human intervention and the operator might have a relatively stress-free state during such an accident scenario. Due to the static nature of the traditional PSA models, the safety margin available was lesser, whereas, with the help of dynamic PSA models, one can demonstrate that the actual available safety margin is more in the present case study and is valuable input from the design point of view.

99 GENERAL AND MISCELLANEOUS↗

Collaborative Communications Between a Human and a Resilient Safety Support System

Successful introductory UAM integration into the NAS will be contingent on resilient safety systems that support reduced-crew flight operations. In this paper, we present a system that performs three functions: 1) monitors an operator’s physiological state; 2) assesses when the operator is experiencing anomalous states; and 3) mitigates risks by a combination of dynamic, context-based unilateral or collaborative dynamic function allocation of operational tasks. The monitoring process receives high data-rate sensor values from eye-tracking and electrocardiogram sensors. The assessment process takes these values and performs a classification that was developed using machine learning algorithms. The mitigation process invokes a collaboration protocol called DFACC to which, based on context, performs vehicle operations that the operator would otherwise routinely execute. This system has been demonstrated in a UAM flight simulator for an operator incapacitation scenario. The methods and initial results as well as relevant UAM and AAM scenarios will be described.

Advanced Air Mobility,↗

Collaborative Communications Between A Human and A Resilient Safety Support System

Successful introductory UAM integration into the NAS will be contingent on resilient safety systems that support reduced-crew flight operations. In this paper, we present a system that performs three functions: 1) monitors an operator’s physiological state; 2) assesses when the operator is experiencing anomalous states; and 3) mitigates risks by a combination of dynamic, context-based unilateral or collaborative dynamic function allocation of operational tasks. The monitoring process receives high data-rate sensor values from eye-tracking and electrocardiogram sensors. The assessment process takes these values and performs a classification that was developed using machine learning algorithms. The mitigation process invokes a collaboration protocol called DFACCto which, based on context, performs vehicle operations that the operator would otherwise routinely execute. This system has been demonstrated in a UAM flight simulator for an operator incapacitation scenario. The methods and initial results as well as relevant UAM and AAM scenarios will be described.

Advanced air mobility↗

Interactions of the SAP Domain of Human Ku70 with DNA Substrate: A Molecular Dynamics Study

NASA is developing a systems biology approach to improve the assessment of health risks associated with space radiation. The primary toxic and mutagenic lesion following radiation exposure is the DNA double strand break (DSB), thus a model incorporating proteins and pathways important in response and repair of this lesion is critical. One key protein heterodimer for systems models of radiation effects is the Ku70/80 complex. The Ku70/80 complex is important in the initial binding of DSB ends following DNA damage, and is a component of nonhomologous end joining repair, the primary pathway for DSB repair in mammalian cells. The SAP domain of Ku70 (residues 556-609), contains an a helix-extended strand-helix motif and similar motifs have been found in other nucleic acid-binding proteins critical for DNA repair. However, the exact mechanism of damage recognition and substrate specificity for the Ku heterodimer remains unclear in part due to the absence of a high-resolution structure of the SAP/DNA complex. We performed a series of molecular dynamics (MD) simulations on a system with the SAP domain of Ku70 and a 10 base pairs DNA duplex. Large-scale conformational changes were observed and some putative binding modes were suggested based on energetic analysis. These modes are consistent with previous experimental investigations. In addition, the results indicate that cooperation of SAP with other domains of Ku70/80 is necessary to explain the high affinity of binding as observed in experiments.

Hu, Shaowen↗

Interactions of the C-terminal Domain of Human Ku70 with DNA Substrate: A Molecular Dynamics Study

NASA is developing a systems biology approach to improve the assessment of health risks associated with space radiation. The primary toxic and mutagenic lesion following radiation exposure is the DNA double strand break (DSB), thus a model incorporating proteins and pathways important in response and repair of this lesion is critical. One key protein heterodimer for systems models of radiation effects is the Ku(sub 70/80) complex. The Ku70/80 complex is important in the initial binding of DSB ends following DNA damage, and is a component of nonhomologous end joining repair, the primary pathway for DSB repair in mammalian cells. The C-terminal domain of Ku70 (Ku70c, residues 559-609), contains an helix-extended strand-helix motif and similar motifs have been found in other nucleic acid-binding proteins critical for DNA repair. However, the exact mechanism of damage recognition and substrate specificity for the Ku heterodimer remains unclear in part due to the absence of a high-resolution structure of the Ku70c/DNA complex. We performed a series of molecular dynamics (MD) simulations on a system with the subunit Ku70c and a 14 base pairs DNA duplex, whose starting structures are designed to be variable so as to mimic their different binding modes. By analyzing conformational changes and energetic properties of the complex during MD simulations, we found that interactions are preferred at DNA ends, and within the major groove, which is consistent with previous experimental investigations. In addition, the results indicate that cooperation of Ku70c with other subunits of Ku(sub 70/80) is necessary to explain the high affinity of binding as observed in experiments.

Hu, Shaowen↗