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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Parallel CFD Algorithms for Aerodynamical Flow Solvers on Unstructured Meshes

The Advisory Group for Aerospace Research and Development (AGARD) has requested my participation in the lecture series entitled Parallel Computing in Computational Fluid Dynamics to be held at the von Karman Institute in Brussels, Belgium on May 15-19, 1995. In addition, a request has been made from the US Coordinator for AGARD at the Pentagon for NASA Ames to hold a repetition of the lecture series on October 16-20, 1995. I have been asked to be a local coordinator for the Ames event. All AGARD lecture series events have attendance limited to NATO allied countries. A brief of the lecture series is provided in the attached enclosure. Specifically, I have been asked to give two lectures of approximately 75 minutes each on the subject of parallel solution techniques for the fluid flow equations on unstructured meshes. The title of my lectures is "Parallel CFD Algorithms for Aerodynamical Flow Solvers on Unstructured Meshes" (Parts I-II). The contents of these lectures will be largely review in nature and will draw upon previously published work in this area. Topics of my lectures will include: (1) Mesh partitioning algorithms. Recursive techniques based on coordinate bisection, Cuthill-McKee level structures, and spectral bisection. (2) Newton's method for large scale CFD problems. Size and complexity estimates for Newton's method, modifications for insuring global convergence. (3) Techniques for constructing the Jacobian matrix. Analytic and numerical techniques for Jacobian matrix-vector products, constructing the transposed matrix, extensions to optimization and homotopy theories. (4) Iterative solution algorithms. Practical experience with GIVIRES and BICG-STAB matrix solvers. (5) Parallel matrix preconditioning. Incomplete Lower-Upper (ILU) factorization, domain-decomposed ILU, approximate Schur complement strategies.

Barth, Timothy J.↗
NASA NTRS2005

A Potentially Useful for Airborne Separation in 4D-Trajectory ATM Operations

An aircraft equipped with Airborne Separation Assistance System functions and 4- dimensional trajectory management capabilities can have significant, potentially transforming, value to Air Traffic Management at the local and system levels. This paper discusses how certain vital characteristics envisioned in the Next Generation Air Transportation System enable some Air Traffic Management functions to be distributed to properly equipped aircraft, and it defines and illustrates this equipage level in a potential application. The new equipage level, perhaps the most capable of many levels permitted, enables an effective implementation of both near- and long-term 4-dimensional trajectory operations in complex airspace, with the aircraft providing the near-term tactical functions and conforming to the long-term trajectory attributes coordinated with ground-based Traffic Flow Management authorities. NASA s recent research and development of this proposed aircraft equipage for en-route and terminal-arrival operations is summarized. The role the equipage level may play in addressing key implementation challenges of reducing ground infrastructure cost, building in security and safety, and scaling to traffic demand is discussed.

Wing, David J.↗
NASA NTRS2009

Engine Gimbal Requirements for Ground Testing of J-2X

Based on the Apollo-era J-2 that powered the second and third stages of the Saturn V, the current J-2X is the liquid hydrogen and oxygen high-altitude rocket engine in development for both the Ares I Upper Stage and Ares V Earth Departure Stage. During my summer 2009 internship, J-2X was at a stage in its design maturity where verification testing needed to be considered for the benefit of adequate test facility preparation. My task was to focus on gimbal requirements and gimbal related hot-fire test plans. Facility capabilities were also of interest, specifically for hot-fire testing slated to occur at test stands A-1, A-2, and A-3 at Stennis Space Center(SSC) in Bay St. Louis, Mississippi. Gimbal requirements and stage interface conditions were investigated by applying a top-to-bottom systems engineering approach, which involved system level requirements, engine level requirements from both government and engine contractor perspectives, component level requirements, and the J-2X to Upper Stage and Earth Departure Stage interface control documents. Previous hydrogen and oxygen liquid rocket engine gimbal verification methods were researched for a glimpse at lessons learned. Discussion among the J-2X community affected by gimballing was organized to obtain input relative to proper verification of their respective component. Implementing suggestions such as gimbal pattern, angulated dwell time, altitude testing options, power level, and feed line orientation, I was able to match tests to test stands in the A Complex at SSC. Potential test capability gaps and risks were identified and pursued. The culmination of all these efforts was to coordinate with SSC to define additional facility requirements for both the A-3 altitude test stand that is currently under construction and the A-1 sea level test stand which is being renovated

Kovalcik, Julia↗
NASA NTRSDate not supplied

Using Systems Engineering to Develop an Integrated Crew Health and Performance System to Mitigate Risk for Human Exploration Missions

New space exploration missions are currently being designed to take humanity beyond low Earth orbit (LEO) to cis-lunar space, the lunar surface, and eventually to Mars. These missions carry increased risks due to a number of factors, including distance from Earth, exposure to deep space hazards, reduced capacity and ability to resupply and evacuate, and increased communication delays. As distance from Earth grows and mission length increases, a growing proportion of mission risk can be attributed to the “human system.” Almost twenty years ago, the Institute of Medicine in the United States recommended the early and complete integration of the human system into the spacecraft and mission design process to mitigate this increased risk inherent in exploration missions. Exploration missions will require increasing levels of crew self-sufficiency that will challenge the current operational paradigms established in LEO. Enabling progressive Earth independence requires management of the increasingly complex interactions among spacecraft systems and integration of all the data and functions that affect human health and performance into one coordinated system –the Crew Health and Performance (CHP) system. This system is a critical spacecraft system that is analogous to other systems such as propulsion, guidance and navigation, or avionics. Design and integration of the CHP system requires the evidence-based merger of typically disparate disciplines such as medicine, human factors, and life support system design, using systems engineering (SE) practices. SE provides traceability of spacecraft requirements and enables reliable and repeatable trade space analysis of the many competing options for hardware and software to be included in the mission architecture. The approach described here enables spacecraft and mission designers to align the scope of a CHP system with mission specific requirements, decrease risk to the crew, and increase the probability of mission success.

Kerry McGuire↗
NASA NTRS2020

SMARt-STEReO: Preliminary Model Description

Wildfires have increasingly become major threat to US towns and cities, with California alone having its most destructive wildfire seasons to date in 2017 and 2018 and 2020 already becoming one of the worst fire years on record, causing the large-scale evacuations, the destruction of towns and property, and a significant release of hazardous smoke over the entire west coast. Thus, the U.S. Forest Service recently spent over 50% of its budget on wildfire management – funds which could otherwise be directed to science that could support fire prevention. Aerial support plays a major role in fighting wildfires. Airtankers, helicopters, and other aerial assets support the construction of fire-lines, gather data, and transport crews and equipment. However, presently, aerial firefighting operations rely on relatively unsophisticated technologies for communications, such as over-the-air radios, which limit the ability of pilots and management to relay fire data and coordinate operations. Aerial operations in and around fires are additionally high-risk activities due to the variable, dangerous conditions and complex, technically difficult maneuvers which must be performed to, for example, conduct a retardant drop. Thus, between 2000 and 2013, of the 298 wildland firefighter fatalities, 26% were related to aerial operations. As a result, there is significant potential to both improve the performance and resiliency of wildfire response while reducing risk to human operators.

Daniel E Hulse↗
DOE OSTI2019

Regulatory Design for Transport Security Regulations of Nuclear and Other Radioactive Material

A cornerstone within a nuclear security regime of a country is a legislative and regulatory framework that both regulates the individuals using radioactive and nuclear materials, but also regulates the regulators for their commitments under International Law. When drafting nuclear law and regulations, both technical and legal expertise is needed to ensure the regulation meets the technical requirements for security, but also is legally enforceable within a country’s jurisdiction. While the Primary Nuclear Law, or Enabling Act provides establishes the Competent Authority and responsibilities for nuclear security, regulatory development is where the proverbial, rubber meets the road for requirements. The regulations provide instruction for inspections, authorizations, and managed activities, such as use storage, and transport. Transport Security regulatory development for radioactive and nuclear material is complex because the regulation maybe multi-jurisdictional, multi-modal, and involve multiple stakeholders. Development of transport security regulations requires coordination with other ministerial stakeholders, transport operators, and alignment to international treaties and conventions outside the nuclear domain. This paper provides a brief discussion of the challenges associated with regulatory development for transport security regulations for nuclear and other radioactive materials in transport. The paper will briefly identify key stakeholders, international law involved, and current efforts by the International Atomic Energy Agency (IAEA) in supporting Member States in regulatory development. While active in that regulations are necessary for a robust nuclear security regime, regulatory development is more a slow-burn than an active activity in nuclear security.

Fialkoff, Marc↗
DOE OSTI2026

Metal-Dependent Photodissociation of Hydrazone Photoswitches from Rare-Earth Complexes

Rare-earth element separation processes often rely on a small decrease in ionic radii along the series of elements. Separation processes based on the distinct optical properties of REs remain less explored, although photochemical methods may offer a viable alternative. Accurate selection of the synthetic precursors of a photoswitchable acylhydrazonic ligand led to a system that could quantitatively isomerize (E−to−Z) upon irradiation with commercial LED lights. Coordination of the photoswitch with RE III nitrates (RE = La−Lu except Pm and Y) resulted in the retention of the photoswitching properties observed in solution. The lower binding affinity of the generated Z−isomer with RE III ions yielded the dissociation of the complexes upon irradiation (photodissociation) with the release of RE−nitrates in solution. The rate of the reaction was found to be dependent on the optical properties of the RE III ions, with nonemissive complexes (no 4f excited states) dissociating faster than emissive ones (having accessible 4f excited states). A thorough solid-state characterization of the complexes was performed by using crystallographic and photochemical methods. Ultimately, the accessibility of the 4f excited states of the metals following light irradiation and excitation of the ligand led to a decrease in the rate of the reaction due to quenching of the ligand excited state. These results demonstrate that the direct modulation of the metal coordination environment, combined with the metal-dependent reaction rate, could provide a strategy for the development of RE−separation processes based on differences in their optical properties.

Ions↗
DOE OSTI2022

Assessing models of force-dependent unbinding rates via infrequent metadynamics

Protein–ligand interactions are crucial for a wide range of physiological processes. Many cellular functions result in these non-covalent “bonds” being mechanically strained, and this can be integral to proper cellular function. Broadly, two classes of force dependence have been observed—slip bonds, where the unbinding rate increases, and catch bonds, where the unbinding rate decreases. Despite much theoretical work, we cannot predict for which protein–ligand pairs, pulling coordinates, and forces a particular rate dependence will appear. Here, we assess the ability of MD simulations combined with enhanced sampling techniques to probe the force dependence of unbinding rates. We show that the infrequent metadynamics technique correctly produces both catch and slip bonding kinetics for model potentials. We then apply it to the well-studied case of a buckyball in a hydrophobic cavity, which appears to exhibit an ideal slip bond. Finally, we compute the force-dependent unbinding rate of biotin–streptavidin. Here, the complex nature of the unbinding process causes the infrequent metadynamics method to begin to break down due to the presence of unbinding intermediates, despite the use of a previously optimized sampling coordinate. Allowing for this limitation, a combination of kinetic and free energy computations predicts an overall slip bond for larger forces consistent with prior experimental results although there are substantial deviations at small forces that require further investigation. Furthermore, this work demonstrates the promise of predicting force-dependent unbinding rates using enhanced sampling MD techniques while also revealing the methodological barriers that must be overcome to tackle more complex targets in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Multielectron Redox Chemistry of Transition Metal Complexes Supported by a Non-Innocent N 3 P 2 Ligand: Synthesis, Characterization, and Catalytic Properties

A new redox-active, diarylamido-based ligand (L N3P2 ) capable of κ 5 -N,N,N,P,P chelation has been used to prepare a series of complexes with the general formula [M II (L N3P2 )]X, where M = Fe (1; X = OTf), Co (2; X = ClO 4 ), or Ni (3; X = ClO 4 ). The diarylamido core of monoanionic L N3P2 is derived from bis(2-amino-4-methylphenyl)amine, which undergoes condensation with two equivalents of 2-(diphenylphosphanyl)benzaldehyde to provide chelating arms with both arylphosphine and imine donors. X-ray structural, magnetic, and spectroscopic studies indicate that the N 3 P 2 coordination environment generally promotes low-spin configurations. Three quasi-reversible redox couples between +1.0 and –1.5 V (vs. Fc + /Fc) were observed in voltammetric studies of each complex, corresponding to M II /M III oxidation, L N3P2 -based oxidation, and MII/MI reduction (in order of highest to lowest potential). Spectroscopic and computational analyses of 3 ox – generated via chemical one-electron oxidation of 3 – revealed that a stable diarylaminyl radical (L N3P2· ) is formed upon oxidation. The ability of the Co II complex (2) to function as an electrocatalyst for H 2 generation was evaluated in the presence of weak acids. Moderate activity was observed using 4-tert-butylphenol as the proton source at potentials below –2.0 V. The insights gained here will assist in the future design of pentadentate mixed N/P-based chelates for catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An Easily Prepared Monomeric Cobalt(II) Tetrapyrrole Complex That Efficiently Promotes the 4e – /4H + Peractivation of O 2 to Water

The selective 4e – /4H + reduction of dioxygen to water is an important reaction that takes place at the cathode of fuel cells. Monomeric aromatic tetrapyrroles (such as porphyrins, phthalocyanines, and corroles) coordinated to Co(II) or Co(III) have been considered as oxygen reduction catalysts due to their low cost and relative ease of synthesis. Furthermore, these systems have been repeatedly shown to be selective for O 2 reduction by the less desired 2e – /2H + pathway to yield hydrogen peroxide. Herein, we report the initial synthesis and study of a Co(II) tetrapyrrole complex based on a nonaromatic isocorrole scaffold that is competent for 4e – /4H + oxygen reduction reaction (ORR). This Co(II) 10,10-dimethyl isocorrole (Co[10-DMIC]) is obtained in just four simple steps and has excellent yield from a known dipyrromethane synthon. Evaluation of the steady state spectroscopic and redox properties of Co[10-DMIC] against those of Co porphyrin (cobalt 5,10,15,20-tetrakis(pentafluorophenyl)porphyrin, [Co(TPFPP)]) and corrole (cobalt 5,10,15-tris(pentafluorophenyl)corrole triphenylphosphine, Co[TPFPC](PPh 3 )) homologues demonstrated that the spectroscopic and electrochemical properties of the isocorrole are distinct from those displayed by more traditional aromatic tetrapyrroles. Further, the investigation of the ORR activity of Co[10-DMIC] using a combination of electrochemical and chemical reduction studies revealed that this simple, unadorned monomeric Co(II) tetrapyrrole is ~85% selective for the 4e – /4H + reduction of O 2 to H 2 O over the more kinetically facile 2e – /2H + process that delivers H 2 O 2 . In contrast, the same ORR evaluations conducted for the Co porphyrin and corrole homologues demonstrated that these traditional aromatic systems catalyze the 2e – /2H + conversion of O 2 to H 2 O 2 with near complete selectivity. Despite being a simple, easily prepared, monomeric tetrapyrrole platform, Co[10-DMIC] supports an ORR catalysis that has historically only been achieved using elaborate porphyrinoid-based architectures that incorporate pendant proton-transfer groups or ditopic molecular clefts or that impose cofacially oriented O 2 binding sites. Accordingly, Co[10-DMIC] represents the first simple, unadorned, monomeric metalloisocorrole complex that can be easily prepared and shows a privileged performance for the 4e – /4H + peractivation of O 2 to water as compared to other simple cobalt containing tetrapyrroles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Synthesis of an Isostructural Series of 12-Coordinate Lanthanide Nitrate Hybrid Double Perovskites with Cubic Symmetry

In efforts to study the periodic chemical properties of the rare earth elements and their structural chemistry, a hybrid double perovskite phase A 2 B'BX 6 with the formula ((CH 3 ) 4 N) 2 KLn(NO 3 ) 6 (Ln = La–Lu, Y ex. Pm) was synthesized that crystallizes in the cubic space group, $Fm$$\bar{3}$$m$. This series was obtained via evaporative crystallization from a mixture of Ln(NO 3 ) 3 , KNO 3 , and (CH 3 ) 4 N·NO 3 in a 1:1:2 ratio from either H 2 O or 4.0 M HNO 3 . In this double perovskite structure, the B site containing the lanthanide ion is coordinated by six bidentate nitrate ligands, with the distal N$=$O oxygen atoms coordinating the potassium on the B' site in an octahedral six-coordinate environment. The two-remaining charge-compensating (CH 3 ) 4 N + cations occupy the interstitial voids in the lattice on the A site. This periodic series was characterized via single-crystal X-ray diffraction, powder X-ray diffraction, IR, and Raman spectroscopy. Emission spectra of the Eu complex indicate a phase transition to trigonal symmetry upon cooling. In conclusion, this series is unique as it represents a rare isostructural series spanning the entirety of the rare earth elements excluding promethium with homoleptic 12-coordinate rare earth metal ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

To thread or not to thread: Reaction of uranyl (UO 2 2+ ) with two Aza-crown macrocycles

The complexation of the uranyl ion (UO 2 2+ ) by macrocyclic ligands is hindered by the rigidly enforced trans orientation of its oxo ligands. To further investigate this coordination chemistry challenge, here we investigate the reactivity of UO 2 2+ with two different 18-membered aza-crown macrocycles, diaza-dibenzo-18-crown-6 (DADBC) and 7,16-bis(N-methylacetamide)diaza-18-crown-6 (BAM). The reaction of uranyl triflate, [UO 2 (OTf) 2 (THF) 3 ], with DADBC in toluene afforded [UO 2 (DADBC)][OTf] 2 , in which the UO 2 2+ ion is fully encapsulated by the macrocycle. This conclusion was supported by NMR, UV–Vis, IR, and Raman spectroscopies, as well as single-crystal X-ray crystallography. Attempts to form the in-macrocycle complex of BAM, however, were unsuccessful. Here, the reaction of BAM with [UO 2 (OTf) 2 (THF) 3 ] in THF/CH 2 Cl 2 unexpectedly afforded crystals of [H 2 BAM][OTf] 2 , where the protons are derived from solvate water in the BAM crystal lattice.

Actinide↗
NASA NTRS2011

Range 7 Scanner Integration with PaR Robot Scanning System

An interface bracket and coordinate transformation matrices were designed to allow the Range 7 scanner to be mounted on the PaR Robot detector arm for scanning the heat shield or other object placed in the test cell. A process was designed for using Rapid Form XOR to stitch data from multiple scans together to provide an accurate 3D model of the object scanned. An accurate model was required for the design and verification of an existing heat shield. The large physical size and complex shape of the heat shield does not allow for direct measurement of certain features in relation to other features. Any imaging devices capable of imaging the entire heat shield in its entirety suffers a reduced resolution and cannot image sections that are blocked from view. Prior methods involved tools such as commercial measurement arms, taking images with cameras, then performing manual measurements. These prior methods were tedious and could not provide a 3D model of the object being scanned, and were typically limited to a few tens of measurement points at prominent locations. Integration of the scanner with the robot allows for large complex objects to be scanned at high resolution, and for 3D Computer Aided Design (CAD) models to be generated for verification of items to the original design, and to generate models of previously undocumented items. The main components are the mounting bracket for the scanner to the robot and the coordinate transformation matrices used for stitching the scanner data into a 3D model. The steps involve mounting the interface bracket to the robot's detector arm, mounting the scanner to the bracket, and then scanning sections of the object and recording the location of the tool tip (in this case the center of the scanner's focal point). A novel feature is the ability to stitch images together by coordinates instead of requiring each scan data set to have overlapping identifiable features. This setup allows models of complex objects to be developed even if the object is large and featureless, or has sections that don't have visibility to other parts of the object for use as a reference. In addition, millions of points can be used for creation of an accurate model [i.e. within 0.03 in. (=0.8 mm) over a span of 250 in. (=635 mm)].

Schuler, Jason↗
DOE OSTI2018

Guidelines and considerations for designing field experiments simulating precipitation extremes in forest ecosystems

1. Precipitation regimes are changing in response to climate change, yet understanding of how forest ecosystems respond to extreme droughts and pluvials remains incomplete. As future precipitation extremes will likely fall outside the range of historical variability, precipitation manipulation experiments (PMEs) are critical to advancing knowledge about potential ecosystem responses. However, few PMEs have been conducted in forests compared to short-statured ecosystems, and forest PMEs have unique design requirements and constraints. Moreover, past forest PMEs have lacked coordination, limiting cross-site comparisons. Here, we review and synthesize approaches, challenges, and opportunities for conducting PMEs in forests, with the goal of guiding design decisions, while maximizing the potential for coordination. 2. We reviewed 63 forest PMEs at 70 sites world-wide. Workshops, meetings, and communications with experimentalists were used to generate and build consensus around approaches for addressing the key challenges and enhancing coordination. 3. Past forest PMEs employed a variety of study designs related to treatment level, replication, plot and infrastructure characteristics, and measurement approaches.Important considerations for establishing new forest PMEs include: selecting appropriate treatment levels to reach ecological thresholds; balancing cost, logistical complexity, and effectiveness in infrastructure design; and preventing unintended water subsidies. Response variables in forest PMEs were organized into three broad tiers reflecting increasing complexity and resource intensiveness, with the first tier representing a recommended core set of common measurements. 4. Differences in site conditions combined with unique research questions of experimentalists necessitate careful adaptation of guidelines for forest PMEs to balance local objectives with coordination among experiments. We advocate adoption of a common framework for coordinating forest PME design to enhance cross-site comparability and advance fundamental knowledge about the response and sensitivity of diverse forest ecosystems to precipitation extremes.

Climate Extremes, drought, ecological thresholds, ↗
DOE OSTI2021

Cation Dynamics in Hybrid Halide Perovskites

Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally distinct from traditional compound semiconductors composed of tetrahedrally coordinated elements with an average valence electron count of silicon. The additional dynamic degrees of freedom of hybrid halide perovskites underlie many of their potentially transformative physical properties. Neutron scattering and spectroscopy studies of the atomic dynamics of these materials have yielded significant insights into their functional properties. Specifically, inelastic neutron scattering has been used to elucidate the phonon band structure, and quasi-elastic neutron scattering has revealed the nature of the uncorrelated dynamics pertaining to molecular reorientations. Understanding the dynamics of these complex semiconductors has elucidated the temperature-dependent phase stability and origins of defect-tolerant electronic transport from the highly polarizable dielectric response. Furthermore, the dynamic degrees of freedom of the hybrid perovskites provide additional opportunities for application engineering and innovation.

Materials Science↗
NASA NTRS2012

Coordinated Analyses of Diverse Components in Whole Stardust Cometary Tracks

Analyses of samples returned from Comet Wild-2 by the Stardust spacecraft have resulted in a number of surprising findings that show the origins of comets are more complex than previously suspected [1]. Stardust aerogel tracks show considerable compositional diversity and the degree of impact related thermal modification and destruction is also highly variable. We are performing systematic examinations of entire Stardust tracks to discern the representative mineralogy and origins of comet Wild 2 components and to search for well preserved fine grained materials. Previously, we used ultramicrotomy to prepare sequential thin sections of entire "carrot" and "bulbous" type tracks along their axis while preserving their original shapes [2]. This technique allows us to characterize the usually well-preserved terminal particle (TP), but also any associated, fine-grained fragments that were shed along the track pathway. This report focuses on coordinated analyses of surviving indigenous cometary materials (crystalline and amorphous) along the aerogel track walls, their interaction with aerogel during collection and comparisons with their TPs. We examined the distribution of fragments throughout the track from the entrance hole to the TP.

Nakamura-Messenger, K.↗
DOE OSTI2023

Coupled catalytic states and the role of metal coordination in Cas9

Controlling the activity of the CRISPR–Cas9 system is essential to its safe adoption for clinical and research applications. Although the conformational dynamics of Cas9 are known to control its enzymatic activity, details of how Cas9 influences the catalytic processes at both nuclease domains remain elusive. Here we report five cryo-electron microscopy structures of the active Acidothermus cellulolyticus Cas9 complex along the reaction path at 2.2–2.9 Å resolution. We observed that a large movement in one nuclease domain, triggered by the cognate DNA, results in noticeable changes in the active site of the other domain that is required for metal coordination and catalysis. Furthermore, the conformations synchronize the reaction intermediates, enabling coupled cutting of the two DNA strands. Consistent with the roles of conformations in organizing the active sites, adjustments to the metal-coordination residues lead to altered metal specificity of A. cellulolyticus Cas9 and commonly used Streptococcus pyogenes Cas9 in cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Methylation-regulated decommissioning of multimeric PP2A complexes

Dynamic assembly/disassembly of signaling complexes are crucial for cellular functions. Specialized latency and activation chaperones control the biogenesis of protein phosphatase 2A (PP2A) holoenzymes that contain a common scaffold and catalytic subunits and a variable regulatory subunit. Here we show that the butterfly-shaped TIPRL (TOR signaling pathway regulator) makes highly integrative multibranching contacts with the PP2A catalytic subunit, selective for the unmethylated tail and perturbing/inactivating the phosphatase active site. TIPRL also makes unusual wobble contacts with the scaffold subunit, allowing TIPRL, but not the overlapping regulatory subunits, to tolerate disease-associated PP2A mutations, resulting in reduced holoenzyme assembly and enhanced inactivation of mutant PP2A. Strikingly, TIPRL and the latency chaperone, α4, coordinate to disassemble active holoenzymes into latent PP2A, strictly controlled by methylation. Our study reveals a mechanism for methylation-responsive inactivation and holoenzyme disassembly, illustrating the complexity of regulation/signaling, dynamic complex disassembly, and disease mutations in cancer and intellectual disability.

59 BASIC BIOLOGICAL SCIENCES↗