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Results for “binding constraints”

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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Adsorption, charge transfer and a coverage-driven transition of alkali metals on rutile TiO 2 (110)

The interaction of alkali metals with metal oxide surfaces is central to tuning surface reactivity in heterogeneous catalysis and photocatalysis. Here we present a comprehensive DFT+U study of the adsorption of alkali metals (Li, Na, K, Rb, Cs) on the (110) surface of rutile TiO 2 . At low coverage (θ = 1/8), all alkali metals bind preferentially to bridging oxygen sites with adsorption energies in the range −4.06 to −3.33 eV, transferring nearly one full electron (0.92–0.99 |e|) to the substrate and inducing Ti 4+ → Ti 3+ reduction. The excess charge localizes preferentially at subsurface Ti sites in the form of small polarons. Diffusion barriers indicate facile motion along bridging-oxygen rows, whereas inter-row hopping is strongly hindered. Coverage effects were examined systematically for potassium: adsorption energy and charge transfer per K atom decrease monotonically with increasing θ. Strikingly, a sharp energy discontinuity occurs between θ = 4/8 and θ = 5/8 (ΔE ≈ 1 eV per atom), which we identify as a coverage-driven structural transition arising from steric packing constraints and enhanced K–K electrostatic repulsion once every (1×1) surface cell is occupied. This structural transition perfectly correlates with a dramatic drop in the work function down to an ultra-low minimum of 0.84 eV at θ=5/8, followed by a metallization- driven recovery at higher coverages. Ab initio molecular dynamics simulations confirm zigzag K arrangements at moderate coverage (θ = 1/3), while at high coverage (θ = 2/3) short-range K–K correlations emerge without long-range order. These results provide atomistic insight into the structure–activity relationships underlying alkali promotion effects on oxide-supported catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Multiomics and deep learning dissect regulatory syntax in human development

Transcription factors establish cell identity during development by binding regulatory DNA in a sequence-specific manner, often promoting local chromatin accessibility and regulating gene expression1. Mapping accessible chromatin offers critical insights into transcriptional control, but available datasets for human development are restricted to bulk tissue, single organs or single modalities2. Here we present the Human Development Multiomic Atlas, a single-cell atlas of chromatin accessibility and gene expression from 817,740 fetal cells across 12 organs, spanning 203 cell types and more than 1 million candidate cis-regulatory elements, many of which exhibit organ-specific in vivo enhancer activity. Deep learning models trained to predict accessibility from local DNA sequence unravel a comprehensive lexicon of motifs that influence accessibility, including composite motifs exhibiting distinct syntactic constraints that are predicted to mediate transcription factor cooperativity. We identify ‘hard’ syntactic rules requiring precise motif spacing and orientation, ‘soft’ rules allowing flexible motif arrangements, and ubiquitous motifs inhibiting accessibility. Model-based interpretation of genetic variants reveals that disruption of motifs with positive and negative effects is associated with concordant effects on gene expression. Our work delineates how motif syntax governs cell-type-specific chromatin accessibility and provides a foundational resource for decoding cis-regulatory logic and interpreting genetic variation during human development.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Highly multiplexed design of an allosteric transcription factor to sense new ligands

Allosteric transcription factors (aTF) regulate gene expression through conformational changes induced by small molecule binding. Although widely used as biosensors, aTFs have proven challenging to design for detecting new molecules because mutation of ligand-binding residues often disrupts allostery. Here, we develop Sensor-seq, a high-throughput platform to design and identify aTF biosensors that bind to non-native ligands. We screen a library of 17,737 variants of the aTF TtgR, a regulator of a multidrug exporter, against six non-native ligands of diverse chemical structures – four derivatives of the cancer therapeutic tamoxifen, the antimalarial drug quinine, and the opiate analog naltrexone – as well as two native flavonoid ligands, naringenin and phloretin. Sensor-seq identifies biosensors for each of these ligands with high dynamic range and diverse specificity profiles. The structure of a naltrexone-bound design shows shape-complementary methionine-aromatic interactions driving ligand specificity. To demonstrate practical utility, we develop cell-free detection systems for naltrexone and quinine. Sensor-seq enables rapid and scalable design of new biosensors, overcoming constraints of natural biosensors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Shining a Light on the Nucleus: Photonuclear Measurements from Correlations to Charmonium

The atomic nucleus is comprised of a collection of nucleons (protons and neutrons), which are bound together by the nucleon-nucleon (NN) interaction that originates from Quantum Chromodynamics (QCD). While most nucleons experience the force from the rest of the nu- cleus as a single net “mean-field” interaction that binds them relatively weakly, a small but impactful fraction are in configurations called “Short-Range Correlations” (SRCs), in which they pair with another nucleon at very short distance to experience strong interactions, sig- nificant binding, and high momentum. Hard, high-energy scattering reactions in which an SRC pair is broken apart, knocking both nucleons out of the nucleus, provide the ability to probe the details of these SRC configurations in the nucleus. Previous measurements have had limited statistics and kinematic reach, and the theoretical tools available were in- sufficient to draw quantitative conclusions regarding the ground-state properties of SRCs. The studies described in this thesis represent the first global analysis of SRC breakup mea- surements in order to present a unified picture of SRCs within light- to medium-size nuclei. This includes the use of a novel theoretical framework, the Generalized Contact Formalism, which connects scattering cross-section measurements and the ground-state properties of the SRC pair, to quantitatively interpret a variety of electron-scattering measurements. This is brought to culmination by a report on the first measurement of SRC pairs via the use of hard meson photoproduction reactions, which, despite differing significantly from the me- chanics of electron-scattering, is well-described under a common framework, pointing to a consistent and universal picture of SRCs across reaction channels. I also report on the first measurement of J/¿ photoproduction in the near- and below-threshold kinematic region, giving the first insights to the gluonic structure of bound nucleons in the large-x “valence” region and providing constraints on a gluonic “EMC effect”. In addition to these studies, I provide details on the search for Primakoff production of axion-like particles using the pho- toproduction data taken for this experiment, and I conclude by describing studies of nucleon spin structure measurements that will be performed at the forthcoming U.S. Electron-Ion Collider.

Pybus, Jackson↗