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NASA NTRS2022

National Campaign (NC)-1 Strategic Conflict Management Simulation (X4) Final Report

Urban Air Mobility (UAM) enables highly automated, cooperative, passenger or cargo-carrying air transportation services in and around urban areas. UAM is a subset of the Advanced Air Mobility (AAM) concept under development by the National Aeronautics and Space Administration (NASA), the Federal Aviation Administration (FAA), and industry. The Strategic Conflict Management (SCM) Simulation, dubbed “X4”, was conducted between July 2021 and June 2022 by NASA with the FAA and industry to evolve the Provider of Services for UAM (PSU) that will be needed to ensure initial UAM operations can scale in the National Airspace System (NAS). The FAA UAM Concept of Operations (ConOps) v1 [1] served as an initial guiding document for the X4 airspace management system design to ensure the architecture supports testing of services provided by third-party service providers. To that end, the X4 architecture leveraged concepts and technologies developed for Unmanned Aircraft System (UAS) Traffic Management (UTM) while also developing and testing new capabilities and services needed for UAM. The architecture included an initial prototype of the FAA-Industry Exchange Protocol (FIDXP), third-party services such as the PSUs, and Discovery and Synchronization Service (DSS), and other new services such as Demand-Capacity Balancing (DCB) to facilitate UAM strategic conflict management. During X4, NASA led discussions and collaborated with seven industry airspace partners to develop initial airspace management concepts for UAM that drove what would be tested and evaluated during the simulations. The initial capabilities defined for PSU leveraged UTM UAS Service Supplier (USS) as a starting point and evolved to meet UAM requirements. These discussions were also an opportunity for NASA to collaborate with industry to develop a set of initial Community-Based Rules (CBRs). These CBRs enabled how UAM traffic would be cooperatively managed among UAM operators. The collaborative, iterative process of developing CBRs with industry during X4 provided insight into the challenges involved and identified the need for a suitable and effective forum for future CBR development. In parallel with these discussions, NASA conducted a series of seven software sprints and two collaborative simulations with the airspace partners that built up in complexity. Over the course of the year, all seven partners successfully completed all the sprints by demonstrating the required capabilities. They also participated in the two collaborative simulations to demonstrate how multiple PSUs could work together in a collaborative, more complex environment with higher traffic density. The X4 simulation accomplished NASA's objectives and helped advance the development of the seven participating PSUs. The lessons learned provided insight into key elements of the UAM Notional Architecture from the FAA ConOps v1 [1] and UTM technologies when applied to UAM: - Having a Concept of Use (ConUse) defined prior to the activity would accelerate the time and effort from concept development to testing. - While the UAM Notional Architecture provided a starting point for a federated architecture that support services provided by third-party providers, the USS and PSU differed in their capability definitions for operational intent submission and sharing, conformance monitoring, airspace authorization, strategic conflict management, airspace constraints and dynamic replanning. - While existing DSS developed for UTM provided a way for PSU and other UAM services (such as DCB) to discover relevant operations from each other, additional complexity and challenges were found during X4 testing and illuminated the need for a more suitable solution for UAM. Industry can leverage the results of this demonstration to accelerate UAM requirements, CBRs, and standards development. The FAA and other government municipalities and agencies will be able to leverage results to inform future policies and identify additional gaps that require further analysis, moving toward operationalization of UAM.

Urban Air Mobility↗

DOE OSTI2021

The Oral CXCR4 Inhibitor X4-136 Improves Tumor Control and Reduces Toxicity in Cervical Cancer Treated With Radiation Therapy and Concurrent Chemotherapy

Cervical cancer is a global health problem. Despite the growth of prevention programs, there is an important need to improve the effectiveness of treatment for patients with invasive, locally advanced disease. In this study we examined (1) the efficacy of radiation therapy (RT) with cisplatin (RTCT) and an orally administered CXCR4 inhibitor suitable for clinical use, X4-136; (2) biomarkers of response to RTCT and X4-136; and (3) intestinal toxicity from RTCT and X4-136.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

NASA NTRS2004

Noninfectious X4 but not R5 human immunodeficiency virus type 1 virions inhibit humoral immune responses in human lymphoid tissue ex vivo

Ex vivo human immunodeficiency virus type 1 (HIV-1) infection of human lymphoid tissue recapitulates some aspects of in vivo HIV-1 infection, including a severe depletion of CD4(+) T cells and suppression of humoral immune responses to recall antigens or to polyclonal stimuli. These effects are induced by infection with X4 HIV-1 variants, whereas infection with R5 variants results in only mild depletion of CD4(+) T cells and no suppression of immune responses. To study the mechanisms of suppression of immune responses in this ex vivo system, we used aldrithiol-2 (AT-2)-inactivated virions that have functional envelope glycoproteins but are not infectious and do not deplete CD4(+) T cells in human lymphoid tissues ex vivo. Nevertheless, AT-2-inactivated X4 (but not R5) HIV-1 virions, even with only a brief exposure, inhibit antibody responses in human lymphoid tissue ex vivo, similarly to infectious virus. This phenomenon is mediated by soluble immunosuppressive factor(s) secreted by tissue exposed to virus.

2,2'-Dipyridyl/analogs & derivatives/pharmacology↗

NASA NTRS2022

National Campaign (NC)-1 Strategic Conflict Management Simulation (X4) Community Based Rules

Projected demand for transportation services in the urban environment has led to the development of several Concepts of Operation for Urban Air Mobility, or UAM. UAM is a concept for the transportation of people and goods in the metropolitan environment using small, efficient aircraft over short distances as part of an expanding multimodal transportation network. UAM will leverage emerging technologies including electric Vertical Takeoff and Landing (eVTOL) aircraft, increasing levels of automation and a new operational paradigm in dense airspace where a set of agreed-upon rules govern the procedures and interactions defining a cooperative environment in which operators are entrusted with a range of functions typically conducted by Air Traffic Control (ATC). These rules, proposed in the FAA NextGen Office’s UAM Concept of Operations [1], were originally termed Community Based Rules or Community Business Rules (CBRs), and will in the future termed Cooperative Operating Practices (COPs); this document uses the original term, CBR. CBRs are a set of rules, developed by the UAM community and (where necessary) approved by the FAA that govern the interactions between UAM entities and limit the need for ATC services including, but not limited to, separation control by ATC, addressing a fundamental challenge to scaling UAM operations. UAM community development of CBRs is anticipated to accelerate the adoption of new practices while retaining the regulatory authority of the FAA within required domains (e.g., NAS safety, security and equal access). However, there currently exists no agreed industry forum or defined procedures for CBR development. Investigation of best practices for the development of UAM CBRs was identified by NASA and the FAA NextGen Office as a research need. In collaboration with seven industry partners, NASA participated in a series of simulations that investigated elements of the envisioned UAM operations, with a primary focus on Strategic Conflict Management (SCM). The development and conduct of cooperative UAM simulations with seven industry partners provided a unique opportunity to investigate CBR development practices. Development of CBRs for the UAM SCM simulations was conducted in parallel with simulation capability development and was closely related to requirements definition for the simulations. As such, the CBR development effort presented herein had two objectives: explore CBR development practices in collaboration with the industry partners and develop an initial set of UAM CBRs to support simulation requirements definition and development. Consensus was achieved among NASA and the industry partners on 24 CBRs that were developed to support the cooperative simulation operations across five topic areas: General (related to test requirements), Operational Intent, Conformance Monitoring, Demand Capacity Balancing, and Airspace Constraint Management. Additional topic areas and CBRs were discussed but were deemed outside the scope of the simulation; these are included in the appendices. A collaborative, iterative process was employed for developing the CBRs engaging both NASA and Industry; because CBR development is envisioned to be community-driven, opportunities were sought that provided industry partners leadership roles in developing CBRs. The following key observations and recommendations may aid the UAM industry in future CBR development efforts: - The lack of a defined process proved challenging initially. Stakeholder engagement in the early stages of CBR development was intermittent and may have been due to the lack of a clear definition of roles and responsibilities of those involved in the effort. - Industry leadership of CBR topic areas proved successful. Discussions in these topic areas were engaging, with alternate viewpoints freely discussed and detailed CBRs resulting. This points to the importance of identifying the best-suited leadership in technical areas for CBR development. - Discussions within a CBR topic area were typically dominated by only a few participants. Whereas all industry partners contributed to CBR development, within each topic area, technical leadership was evident even when not formally established. This observation may indicate that smaller, focused groups may be more effective in initial CBR development than an open forum or large standards development effort (although both maybe required prior to FAA review and approval for some CBRs). - Identifying suitable forums for initial UAM CBR development and identifying the most effective industry participants and leadership will be crucial for successful CBR development. Although the operational need for UAM CBRs may not be immediate, establishing the forums and leadership to define the processes for CBR development is a prudent early step to UAM realization.

Community Based Rules↗

NASA NTRS2022

UAM Research – X4: Introduction to Community Based Rules (CBRs)

Recent advances in technology have enabled industry development of new and innovative vehicle types, offering lower operating costs and highly automated functionality that facilitates the introduction of new types of operations. These include low-altitude airspace operations with small Unmanned Aircraft Systems (UASs), short distance urban and intercity operations, and high- altitude Upper Class E operations. These and other new operations are expected to result in a much higher operational tempo than is currently experienced across the National Airspace System (NAS). The projected increase in operations, as well as the introduction of new aircraft form factors and supporting technologies—including increasing autonomy—will present challenges to the existing Air Traffic Management (ATM) system, which is currently unable to cost-effectively scale and deliver needed services. In response to these challenges and opportunities, a highly automated, cooperative environment incorporating a federated network has been envisioned and described through multiple operational concepts, depicting the future operating environment as part of the NAS. Foundational to the success of this future operating environment is the establishment of common business rules and understandings across relevant stakeholders, referred to as Community Based Rules (CBRs). Development, adoption, and implementation of CBRs will require collaboration across multiple stakeholders, including operators, support services (industry), and the Federal Aviation Administration (FAA), to identify and resolve a broad range of questions and challenges. Examples of these questions include “what rules are needed?”, “how are they expressed?”, and “how will they be managed?” This document identifies and describes an initial set of questions and considerations to be examined as efforts begin to create the innovative, automated, cooperative operating environment of the future. The goal is to establish a common frame of reference to support discussions and decisions regarding the future implementation of CBRs as part of the NAS.

Community Based Rules↗

DOE OSTI2023

Alkali element (Li, Na, K, and Rb) doping of Cu 2 BaGe 1– x Sn x Se 4 films

Cu 2 BaGe 1–x Sn x Se 4 (CBGTSe) represents an exemplary system within the I 2 –II–IV–X 4 (I = Ag, Cu; II = Sr, Ba; IV = Ge, Sn; X = S, Se) family, which has been introduced to target suppressing the formation of anti-site defects and associated defect clusters within the analogous kesterite Cu 2 ZnSn(S,Se) 4 . Previous studies on CBGTSe films showed relatively low hole carrier densities (<10 13 cm –3 ), which may limit their corresponding application as active layers within photovoltaic, thermoelectric, and optoelectronic devices. In the current study, we explore the incorporation of alkali elements (Li, Na, K, and Rb) into CBGTSe films as prospective dopants to address the low hole carrier density and to allow for property tunability. First, incorporation of Na-, K-, and Rb-dopants noticeably increases the average grain sizes for CBGTSe films, while the Li-dopant has relatively limited impact. In addition, the alkali-dopants lead to a 1 to 3 orders of magnitude increase in hole carrier density (up to 10 15 cm –3 is achieved using K doping, corresponding to the alkali element yielding the highest doping efficiency). Here, the alkali-doped films show slightly lower minority carrier lifetimes and carrier mobility values than the non-doped samples, and these values are found to follow an approximate universal dependence with carrier density (also considering data derived from other previously explored vacuum-deposited I 2 –II–IV–X 4 chalcogenide films). As alkali-doping can significantly increase carrier densities, alkali elements can be considered useful p-type dopants for CBGTSe, as well as prospectively for other analogous I 2 –II–IV–X 4 systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1971

Optimization of conical hydrostatic bearing for minimum friction.

Equations for the flow rate, load capacity, and friction torque for a conical hydrostatic bearing were developed. These equations were solved by a digital computer program to determine bearing configurations for minimum friction torque. Design curves are presented that show optimal bearing dimensions for minimum friction torque as a function of dimensionless flow rate for a range of dimensionless load capacity. Results are shown for both laminar and turbulent flow conditions. The results indicate that hydrostatic pocket friction is a significant portion of the total friction torque. However, the bearing dimensions for a minimum friction design are affected very little by inclusion of pocket friction in the analysis. For laminar flow the values of the outer-land radius ratio X3 and outer bearing radius ratio X4 did not change significantly with increasing friction factor. For turbulent flow, the outer bearing radius ratio X4 did not change with increasing friction factor; therefore the value determined for X4 in the laminar flow case is valid for all turbulent flows.

Nypan, L. J.↗

NASA NTRSDate not supplied

NASA’s Simulation Activities for Evaluating UAM Concept of Operations

NASA’s vision for Advanced Air Mobility (AAM) is to help emerging aviation markets to safely develop an air transportation system that moves people and cargo between places previously not served or underserved by aviation using revolutionary new aircraft types. Urban Air Mobility (UAM), the concept of expanding transportation networks by serving short flights to transport people and goods around metropolitan areas, is part of a larger paradigm shift toward AAM, in which new technologies and business models are enabling transformational applications of aviation. In NASA’s Concept of Operations for UAM, Providers of Services for UAM (PSU) play a key role to enable safe and efficient UAM operations by sharing operational data among UAM operators. PSUs provide a pre-departure strategic conflict management service that establishes operational plans for new flights and coordinates them with all relevant operations in shared airspace. The strategic conflict management aims to minimize the need for tactical separation provision, while considering anticipated traffic demand, vertiport capacity and availability, forecasted weather, and airspace restrictions. NASA is currently preparing a new lab evaluation activity with aviation industry partners, called the X4 simulation, to demonstrate their airspace services and capabilities and test new information exchange requirements for UAM operations. This simulation activity will support NASA’s National Campaign (NC) flight tests which are planned over the next several years to guide the collective community and stakeholders through a series of scenario-based test activities that involve vehicles and airspace management services operating in a live test environment. This presentation will provide an overview of the X4 simulation, including objectives, scenarios, assumptions, system architecture, and test schedule. The X4 simulation will evaluate the interconnectivity and operational intent sharing between PSUs for multiple operators, as well as the performance of strategic conflict management.

Urban Air Mobility, Simulation, Advanced Air Mobil↗

NASA NTRSDate not supplied

A Data Analysis Approach for Simulations of Urban Air Mobility Operations

For the Urban Air Mobility (UAM) industry, NASA has defined a series of UAM Maturity Levels (UML) corresponding to increasingly more complex and operationally dense UAM operations. In support of the gradual progression towards higher UML levels, NASA is currently conducting a set of UAM air traffic simulations—collectively referred to as X4. This paper describes a set of system effectiveness measures, and their associated metrics, for data analysis of X4 simulations. The descriptions, rationales, and calculation procedures for two metrics to be used in data analysis of simulation results, the number of predicted demand-capacity imbalances and the pre-departure delays, are described. Results from data analysis of one set of simulation runs are presented to demonstrate how these metrics support the assessment of performance of the system architecture for X4 simulations and the verification of experiment requirements.

Urban Air Mobility↗

NASA NTRSDate not supplied

A Data Analysis and Simulation Study of Urban Air Mobility

Urban Air Mobility↗

NASA NTRSDate not supplied

Discovery Synchronization Service (DSS) for UAM

NASA's ATM-X UAM Subproject recently completed the “X4 Strategic Conflict Management Simulation” with seven NC-1 airspace partners to develop and test initial UAM airspace management capabilities, including the Provider of Services for UAM (PSU), to enable strategic conflict management of UAM operations. The simulation environment leveraged the notional architecture from FAA NextGen UAM ConOps v1.0 and used technologies developed as part of UTM standards and applied them to UAM. One of the main technologies used was the Discovery and Synchronization Service (DSS) and some gaps in applying it to UAM were identified during X4. In this Technical Interchange Meeting (TIM), we will share the technical findings from the simulation and welcome industry feedback.

UAM↗

DOE OSTI2020

Computational Methods to Accelerate Development of Corrosion Resistant Coatings for Industrial Gas Turbines

Oxidation resistant overlay coatings protect the underlying superalloy component in industrial gas turbines from oxidation attack. Rate of depletion of the Al-rich β-phase in the bond coat governs the lifetime of these coatings. The applicability of a computational method in accelerating the development of corrosion resistant coatings and significantly reducing the extensive experimental effort to predict coating lifetimes and microstructural changes in three-coated Ni-based superalloys for real operational durations (20–40 kh) was undertaken in the present study. Scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), and electron microprobe analysis (EPMA) were employed to characterize MCrAlY-coated superalloy substrates (1483, 247 and X4) after exposure at 900 °C in air + 10% H 2 O for up to 20,000 h. The model predicted the longest coating lifetime for the coating on X4 substrate. Precipitation of γ' in the coatings was correctly predicted for all three coating systems. Additionally, the model was able to predict the formation of topologically close packed (TCP)-phases in the investigated coating systems.

Pillai, Rishi R.↗

DOE OSTI2021

Atypical Divergence of SARS-CoV-2 Orf8 from Orf7a within the Coronavirus Lineage Suggests Potential Stealthy Viral Strategies in Immune Evasion

Orf8, one of the most puzzling genes in the SARS lineage of coronaviruses, marks a unique and striking difference in genome organization between SARS-CoV-2 and SARS-CoV-1. Here, using sequence comparisons, we unequivocally reveal the distant sequence similarities between SARS-CoV-2 Orf8 with its SARS-CoV-1 counterparts and the X4-like genes of coronaviruses, including its highly divergent “paralog” gene Orf7a, whose product is a potential immune antagonist of known structure. Supervised sequence space walks unravel identity levels that drop below 10% and yet exhibit subtle conservation patterns in this novel superfamily, characterized by an immunoglobulin-like beta sandwich topology. We document the high accuracy of the sequence space walk process in detail and characterize the subgroups of the superfamily in sequence space by systematic annotation of gene and taxon groups. While SARS-CoV-1 Orf7a and Orf8 genes are most similar to bat virus sequences, their SARS-CoV-2 counterparts are closer to pangolin virus homologs, reflecting the fine structure of conservation patterns within the SARS-CoV-2 genomes. The divergence between Orf7a and Orf8 is exceptionally idiosyncratic, since Orf7a is more constrained, whereas Orf8 is subject to rampant change, a peculiar feature that may be related to hitherto-unknown viral infection strategies. Despite their common origin, the Orf7a and Orf8 protein families exhibit different modes of evolutionary trajectories within the coronavirus lineage, which might be partly attributable to their complex interactions with the mammalian host cell, reflected by a multitude of functional associations of Orf8 in SARS-CoV-2 compared to a very small number of interactions discovered for Orf7a.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Bayesian optimization of entropy-stabilized metal fluoride conversion cathodes and their synthesis

Fluoride-based conversion cathodes are promising for next-generation Li ion batteries because of their high voltage and energy densities. High entropy earth abundant fluoride cathodes are attractive for sustainable battery because of the potentially higher cycling stability. While Ni and Co containing equimolar alloys stabilized by high entropy were considered previously, Ni and Co free non-equimolar metal alloy compositions might offer new opportunities to increase materials stability and average voltage. This opportunity was pursued using Bayesian optimization of average voltage for the computational prediction of (Fe x1 Cu x2 Zn x3 Mn x4 Mg x5 )F 2 cathode chemistries. Theoretical voltage, room temperature free energy, and electronic structure of potentially high voltage compositions were computed using density functional theory calculations. Here, the experimental realization of non-equimolar quinary Co and Ni free fluorides with stable rutile single phase and improved conversion reaction voltage by up to 28 % compared to the equimolar alloy demonstrated the power of Bayesian optimization methods for the computationally guided experimental synthesis of fluoride cathodes. Finally, non-equimolar cathode chemistries were found with cycling stability superior to known multi-element fluorides.

25 ENERGY STORAGE↗

DOE OSTI2023

Exploration, Prediction, and Experimental Verification of Structure and Optoelectronic Properties in I 2 -Eu-IV-X 4 (I = Li, Cu, Ag; IV = Si, Ge, Sn; X = S, Se) Chalcogenide Semiconductors

Recently, there has been extensive research into photovoltaic, thermoelectric, and nonlinear optical applications of chalcogenide semiconductors within the large set of defect-resistant I 2 -II-IV-X4 (I = Li, Cu, Ag; II = Ba, Sr, Eu, Pb; IV = Si, Ge, Sn; X = S, Se) compounds. Five Eu-including compounds have previously been reported within this family, but a comparative study of possible structures and electronic properties of all 18 Eu-based combinations is still absent. Herein, we use hybrid density functional theory to study rare-earth-including I 2 -II-IV-X 4 semiconductors with Eu on the II site, in order to further understand this family and test the geometric tolerance factor approach (reported in our previous work) as a tool for predicting potential stable structures. We investigate how the exchange mixing parameter of the HSE06 density functional, α, affects the energetic positions of electronic levels, especially of the localized f-electron orbitals near the band edges of the extended semiconductor structures, using literature photoemission and band gap data of EuS for comparison. Lowest-energy quaternary structure candidates, energy band structures, and densities of states are computationally predicted for all 18 materials. Based on its predicted photovoltaics-relevant band gap, the previously unknown compound Cu 2 EuSnSe 4 was selected and synthesized. Furthermore, the experimental structure, lattice parameters, and band gap of Cu 2 EuSnSe 4 are consistent with the computational predictions, confirming a 1.55 eV band gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag 2 SrSiS 4 and Ag 2 SrGeS 4

Quaternary chalcogenide materials have long been a source of semiconductors for optoelectronic applications. Recent studies on the I2-II-IV-X4 (I = Ag, Cu, Li; II = Ba, Sr, Eu, Pb; IV = Si, Ge, Sn; X = S, Se) materials have shown particular versatility and promise among these compounds. These semiconductors take advantage of a diverse bonding scheme and chemical differences among cations to target a degree of anti-site defect resistance. Within this set of compounds, the materials containing both Ag and Sr have not been experimentally studied and leave a gap in the full understanding of the family. Here, we have synthesized powders and single crystals of two Ag- and Sr-containing compounds, Ag 2 SrSiS 4 and Ag 2 SrGeS 4 , each found to form in the tetragonal I4¯2m structure of Ag 2 BaGeS 4 . During the synthesis targeting the title compounds, two additional materials, Ag 2 Sr 3 Si 2 S 8 and Ag 2 Sr 3 Ge 2 S 8 , have also been identified. Furthermore, these cubic compounds represent impurity phases during the synthesis of Ag 2 SrSiS 4 and Ag 2 SrGeS 4 . We show through hybrid density functional theory calculations that Ag 2 SrSiS 4 and Ag 2 SrGeS 4 have highly dispersive band edge states and indirect band gaps, experimentally measured as 2.08(1) and 1.73(2) eV, respectively. Second-harmonic generation measurements on Ag 2 SrSiS 4 and Ag 2 SrGeS 4 powders show frequency doubling capabilities in the near-infrared range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Utilizing Machine Learning to Improve Neutralization Potency of an HIV-1 Antibody Targeting the gp41 N-Heptad Repeat

The N-heptad repeat (NHR) of the HIV-1 gp41 prehairpin intermediate (PHI) is an attractive potential vaccine target with high sequence conservation across diverse strains. However, despite the potency of NHR-targeting peptides and clinical efficacy of the NHR-targeting entry inhibitor enfuvirtide, no potently neutralizing NHR-directed monoclonal antibodies (mAbs) nor antisera have been identified or elicited to date. The lack of potent NHR-binding mAbs both dampens enthusiasm for vaccine development efforts at this target and presents a barrier to performing passive immunization experiments with NHR-targeting antibodies. To address this challenge, we previously developed an improved variant of the NHR-directed mAb D5, called D5_AR, which is capable of neutralizing diverse tier-2 viruses. Building on that work, here we present the 2.7Å-crystal structure of D5_AR bound to NHR mimetic peptide IQN17. We then utilize protein language models and supervised machine learning to generate small (n < 100) libraries of D5_AR variants that are subsequently screened for improved neutralization potency. We identify a variant with 5-fold improved neutralization potency, D5_FI, which is the most potent NHR-directed monoclonal antibody characterized to date and exhibits broad neutralization of tier-2 and −3 pseudoviruses as well as replicating R5 and X4 challenge strains. Additionally, our work highlights the ability of protein language models to efficiently identify improved mAb variants from relatively small libraries.

Biopolymers↗

DOE OSTI2025

Mechanical-Bond-Enabled Highly Efficient Charge Separation in a Light-Harvesting Hetero[2]Catenane

Photodriven charge separation is a key process for converting solar energy into chemical energy. However, it remains a challenge to develop artificial light-harvesting materials that can simultaneously achieve ultrafast charge separation and a long-lived charge-separated state with low energy loss. In contrast to conventional strategies based on covalent or noncovalent interactions, we employed a mechanical bond to forcibly assemble two strongly electron-deficient cationic chromophores (TTzBo x4+ and PDI-C 2+ ), which have very similar reduction potentials and exhibit limited noncovalent interactions, into a hetero[2]catenane (TTzPCat 6+ ). This design provides efficient π electronic couplings, enabling ultrafast charge separation (<2.3 ps) even with a low driving force (|ΔG CS | ≈ 160 meV). Furthermore, the adaptive molecular conformation of TTzPCat 6+ , in combination with the Marcus inverted region effect, successfully prolongs the charge-separated state lifetime (k CS /k CR > 1000), surpassing the conventional trade-off between driving force and charge separation efficiency in heterogeneous donor–acceptor systems. The photocatalytic system based on TTzPCat 6+ exhibits an over 2-fold enhancement in selective oxidation of aryl sulfides under mild conditions, demonstrating the potential of mechanical bonding for preparing photocatalytic materials. This investigation not only highlights a strategy for achieving highly efficient charge separation with low energy loss but also offers fresh insights into developing efficient solar energy conversion systems.

Charge transfer↗