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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

GCAM-Demeter-LU

This GCAM-Demeter-LU is made available under the Open Data Commons Attribution License:http://opendatacommons.org/licenses/by/1.0/. The dataset includes the projected global gridded land cover (excluding the Antarctic) for the period of 2015-2100 at 0.05-degree resolution and 5-year time step under fifteen SSP-RCP scenarios driven by five GCMs (i.e., gfdl, hadgem, ipsl, miroc, and noresm), using the Global Change Analysis Model (GCAM) and a geospatial downscaling model (Demeter). The data has been stored in self-describing NetCDF format. The dataset also includes the mean and standard deviation of the results driven by the five GCMs. More specifically, the data in each year includes grid-explicit fraction (in percent) of each of the 32 plant functional types that are widely used in current Earth system models. The NetCDF files are named as “GCAM_Demeter_LU_SSP_RCP_Model_Year.nc”, where “SSP” and “RCP” denote the SSP and RCP scenarios, including 'ssp1_rcp26', 'ssp1_rcp45', 'ssp1_rcp60', 'ssp2_rcp26', 'ssp2_rcp45', 'ssp2_rcp60', 'ssp3_rcp45', 'ssp3_rcp60', 'ssp4_rcp26', 'ssp4_rcp45', 'ssp4_rcp60', 'ssp5_rcp26', 'ssp5_rcp45', 'ssp5_rcp60', and 'ssp5_rcp85'. “Year” denotes the year of the land use data, and “GCM” denotes the source driving forcing data from five global climate models (gfdl, hadgem, ipsl, miroc, and noresm), or the mean (“modelmean”) and the standard deviation (“modelstd”) of the results from the five GCMs.See https://github.com/JGCRI/chen_et_al_2020a for details on how to reproduce this data. Rights and permissions Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. The Creative Commons Public Domain Dedication waiver http://creativecommons.org/publicdomain/zero/1.0/ applies to the metadata files associated with this article

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

IM3 Phase 2 Official Simulations: GCAM-Demeter-SELECT Annualized Land Use and Land Cover, Wood Harvest and Fertilization Data with Dynamic Urbanization Harmonized to CLM Land Definitions at 0.125 Degrees

Annualized land use land cover data, including wood harvest and fertilizer use data from the Global Change Analysis Model (GCAM) downscaled to 0.125 degrees for couping with the Community Land Model (CLM). GCAM here refers to GCAM-USA v5.3.im3 which has an enhanced electricity sector and an updated data system needed to represent regional to local scale dynamics. Data is also harmonized with future urbanization projections from the Spatially-Explicit, Long-term, Empirical City developmenT (SELECT) model. Projections/Data are generated using the demeter land use and land cover downscaling model. Original projections were generated at 0.05 degrees before being aggregared to 0.125 degrees. Projections are available for 8 alternative scenarios. Two versions of final data are included- one with managed forests or harvested forest area per pixel broken out and one with the same aggregated into total forests. Following folders are included: demeter_78_PFT_output:This is the final output of dynamic land use land cover change for 78 PFTs as required by CLM raw_outputs_incl_managed_forest: This is the final output but with managed forests broken out as a different PFT. Essentially a 79th PFT is added. wood_harvest_outputs: Wood harvest output per pixel in gC/m2 fertilization_outputs: Fertilizer use per pixel in gN/m2 Each NetCDF file in each folder represents a projection for a separate year, scenario. Land use outputs are organized as PFT level data saved as subdata. Link to GCAM version used- https://data.msdlive.org/records/yb23g-44274 Link to SELECT documentation -https://www.sciencedirect.com/science/article/pii/S1364815219301707 Link to CLM documentation- - https://www.cesm.ucar.edu/models/clm In case of questions contact- kanishka.narayan@pnnl.gov

GCAM-USA↗
DOE OSTI2020

GCAM-Demeter LU dataset

The dataset includes the projected global gridded land cover (excluding the Antarctic) for the period of 2015-2100 at 0.05-degree resolution and 5-year time step under fifteen SSP-RCP scenarios driven by five GCMs (i.e., gfdl, hadgem, ipsl, miroc, and noresm), using the Global Change Analysis Model (GCAM) and a geospatial downscaling model (Demeter). The data has been stored in self-describing NetCDF format. The dataset also includes the mean and standard deviation of the results driven by the five GCMs. More specifically, the data in each year includes grid-explicit fraction (in percent) of each of the 32 plant functional types that are widely used in current Earth system models. The NetCDF files are named as “GCAM_Demeter_LU_SSP_RCP_Model_Year.nc”, where “SSP” and “RCP” denote the SSP and RCP scenarios, including 'ssp1_rcp26', 'ssp1_rcp45', 'ssp1_rcp60', 'ssp2_rcp26', 'ssp2_rcp45', 'ssp2_rcp60', 'ssp3_rcp45', 'ssp3_rcp60', 'ssp4_rcp26', 'ssp4_rcp45', 'ssp4_rcp60', 'ssp5_rcp26', 'ssp5_rcp45', 'ssp5_rcp60', and 'ssp5_rcp85'. “Year” denotes the year of the land use data, and “GCM” denotes the source driving forcing data from five global climate models (gfdl, hadgem, ipsl, miroc, and noresm), or the mean (“modelmean”) and the standard deviation (“modelstd”) of the results from the five GCMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Dynamic integration of GCAM-Demeter and CLUBS-Select: Datasets on urban extensification effects on land cover, crop yields, net primary production, and CO2 emissions

The datasets provide background data from McManamay et al. (2024) Nature Communications Earth and Environment. We integrate projected dynamic non-urban lands from GCAM-Demeter with projected dynamic urban lands from SELECT from 2015 to 2100 at 1-km resolution to examine stress to the land system, compromised crop production, and losses in Net Primary Production (NPP), that can arise from the competition over land resources. These datasets include changes to non-urban land use and land cover, estimated losses in crop yields, losses in NPP, and increases in CO2 emissions.

Earth Systems↗
DOE OSTI2023

Uncertain Spatial Pattern of Future Land Use and Land Cover Change and Its Impacts on Terrestrial Carbon Cycle Over the Arctic–Boreal Region of North America

Land use and land cover change (LULCC) represents a key process of human-Earth system interaction and has profound impacts on terrestrial ecosystem carbon cycling. As a key input for ecosystem models, future gridded LULCC data is typically spatially downscaled from regional LULCC projections by integrated assessment models, such as the Global Change Analysis Model (GCAM). The uncertainty associated with the different spatial downscaling methods and its impacts on the subsequent model projections have been historically ignored and rarely examined. This study investigated this problem using two representative spatial downscaling methods and focused on their impacts on the carbon cycle over the Arctic-Boreal Vulnerability Experiment (ABoVE) domain, where extensive LULCC is expected. Specifically, we used the Future Land Use Simulation model (FLUS) and the Demeter model to generate 0.25° gridded LULCC data (i.e., LULCC FLUS and LULCC Demeter , respectively) with the same input of regional LULCC projections from GCAM, under both the low (i.e., SSP126) and high (i.e., SSP585) greenhouse gas emission scenarios. The two sets of downscaled LULCC were used to drive the Community Land Model version 5 and prognostically simulate the terrestrial carbon cycle dynamics over the 21st century. The results suggest large spatial-temporal differences between LULCC FLUS and LULCC Demeter , and the spatial distributions of the needleleaf evergreen boreal tree, broadleaf deciduous boreal tree, broadleaf deciduous boreal shrub, and C3 arctic grass are particularly different under both SSP126 and SSP585. Additionally, the spatiotemporal differences are larger under SSP126 than SSP585, due to more intensive LULCC under SSP126 than SSP585 from GCAM projection. The differences in LULCC further lead to large discrepancies in the spatial patterns of projected gross primary productivity, ecosystem respiration, and net ecosystem exchange, which represent more than 79% of the contributions of future LULCC in 2100. Additionally, the difference in carbon flux under SSP126 is generally larger than those under SSP585. This study highlights the importance of considering the uncertainties induced by the spatial downscaling process in future LULCC projections and carbon cycle simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Global land use for 2015–2100 at 0.05° resolution under diverse socioeconomic and climate scenarios

Abstract Global future land use (LU) is an important input for Earth system models for projecting Earth system dynamics and is critical for many modeling studies on future global change. Here we generated a new global gridded LU dataset using the Global Change Analysis Model (GCAM) and a land use spatial downscaling model, named Demeter, under the five Shared Socioeconomic Pathways (SSPs) and four Representative Concentration Pathways (RCPs) scenarios. Compared to existing similar datasets, the presented dataset has a higher spatial resolution (0.05° × 0.05°) and spreads under a more comprehensive set of SSP-RCP scenarios (in total 15 scenarios), and considers uncertainties from the forcing climates. We compared our dataset with the Land Use Harmonization version 2 (LUH2) dataset and found our results are in general spatially consistent with LUH2. The presented dataset will be useful for global Earth system modeling studies, especially for the analysis of the impacts of land use and land cover change and socioeconomics, as well as the characterizing the uncertainties associated with these impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

H2A.X promotes endosperm-specific DNA methylation in Arabidopsis thaliana

Background: H2A.X is an H2A variant histone in eukaryotes, unique for its ability to respond to DNA damage, initiating the DNA repair pathway. H2A.X replacement within the histone octamer is mediated by the FAcilitates Chromatin Transactions (FACT) complex, a key chromatin remodeler. FACT is required for DEMETER (DME)-mediated DNA demethylation at certain loci in Arabidopsis thaliana female gametophytes during reproduction. Here, we sought to investigate whether H2A.X is involved in DME- and FACT-mediated DNA demethylation during reproduction. Results: H2A.X is encoded by two genes in Arabidopsis genome, HTA3 and HTA5. We generated h2a.x double mutants, which displayed a normal growth profile, whereby flowering time, seed development, and root tip organization, S-phase progression and proliferation were all normal. However, h2a.x mutants were more sensitive to genotoxic stress, consistent with previous reports. H2A.X fused to Green Fluorescent Protein (GFP) under the H2A.X promoter was highly expressed especially in newly developing Arabidopsis tissues, including in male and female gametophytes, where DME is also expressed. We examined DNA methylation in h2a.x developing seeds and seedlings using whole genome bisulfite sequencing, and found that CG DNA methylation is decreased genome-wide in h2a.x mutant endosperm. Hypomethylation was most striking in transposon bodies, and occurred on both parental alleles in the developing endosperm, but not the embryo or seedling. h2a.x-mediated hypomethylated sites overlapped DME targets, but also included other loci, predominately located in heterochromatic transposons and intergenic DNA. Conclusions: Our genome-wide methylation analyses suggest that H2A.X could function in preventing access of the DME demethylase to non-canonical sites. Overall, our data suggest that H2A.X is required to maintain DNA methylation homeostasis in the unique chromatin environment of the Arabidopsis endosperm.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Global monthly sectoral water use for 2010–2100 at 0.5° resolution across alternative futures

Water usage is closely linked with societal goals that are both local and global in scale, such as sustainable development and economic growth. It is therefore of value, particularly for long-term planning, to understand how future sectoral water usage could evolve on a global scale at fine resolution. Additionally, future water usage could be strongly shaped by global forces, such as socioeconomic and climate change, and the multi-sector dynamic interactions those forces create. We generate a novel global gridded monthly sectoral water withdrawal and consumption dataset at 0.5° resolution for 2010–2100 for a diverse range of 75 scenarios. The scenarios are harmonized with the five Shared Socioeconomic Pathways (SSPs) and four Representative Concentration Pathways (RCPs) scenarios to support its usage in studies evaluating the implications of uncertain human and earth system change for future global and regional dynamics. To generate the data, we couple the Global Change Analysis Model (GCAM) with a land use spatial downscaling model (Demeter), a global hydrologic framework (Xanthos), and a water withdrawal downscaling model (Tethys).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The FEFF code

FEFF is a real-space multiple-scattering Green’s function code for simulating a variety of X-ray spectroscopies as well as ground-state and excited-state electronic structure. It is perhaps best known for its use in extended X-ray absorption fine-structure (EXAFS) calculations, particularly within various analysis codes such as DEMETER and LARCH. In addition to EXAFS, FEFF can also be used to calculate X-ray absorption near-edge structure (XANES), X-ray emission spectroscopy (XES), electron energy loss spectra (EELS) and many other spectroscopic quantities. Here, the basic approach used for the calculations is described, focusing on the most important approximations and aspects of the simulations. Here, the capabilities of the FEFF code, including those of the Java-based graphical user interface JFEFF, are also briefly described.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

DNA hypomethylation of the host tree impairs interaction with mutualistic ectomycorrhizal fungus

Summary Ectomycorrhizas are an intrinsic component of tree nutrition and responses to environmental variations. How epigenetic mechanisms might regulate these mutualistic interactions is unknown. By manipulating the level of expression of the chromatin remodeler DECREASE IN DNA METHYLATION 1 ( DDM1 ) and two demethylases DEMETER‐LIKE ( DML ) in Populus tremula × Populus alba lines, we examined how host DNA methylation modulates multiple parameters of the responses to root colonization with the mutualistic fungus Laccaria bicolor . We compared the ectomycorrhizas formed between transgenic and wild‐type (WT) trees and analyzed their methylomes and transcriptomes. The poplar lines displaying lower mycorrhiza formation rate corresponded to hypomethylated overexpressing DML or RNAi‐ddm1 lines. We found 86 genes and 288 transposable elements (TEs) differentially methylated between WT and hypomethylated lines (common to both OX‐ dml and RNAi‐ ddm1 ) and 120 genes/1441 TEs in the fungal genome suggesting a host‐induced remodeling of the fungal methylome. Hypomethylated poplar lines displayed 205 differentially expressed genes ( cis and trans effects) in common with 17 being differentially methylated ( cis ). Our findings suggest a central role of host and fungal DNA methylation in the ability to form ectomycorrhizas including not only poplar genes involved in root initiation, ethylene and jasmonate‐mediated pathways, and immune response but also terpenoid metabolism.

Vigneaud, Julien↗
DOE OSTI2020

Global Land Use under SSP-RCP scenarios

This dataset includes global land use projections at 0.05-degree resolution under 15 SSP-RCP scenarios in the 21st century, produced by GCAM and Demeter and forced by five global climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Global land use for 2015-2100 at 0.05° resolution under diverse socioeconomic and climate scenarios

Global future land use (LU) is an important input for Earth system models for projecting Earth system dynamics and is critical for many modeling studies on future global change. Here we generated a new global gridded LU dataset using the Global Change Analysis Model (GCAM) and a land use spatial downscaling model, named Demeter, under the five Shared Socioeconomic Pathways (SSPs) and four Representative Concentration Pathways (RCPs) scenarios. Compared to existing similar datasets, the presented dataset has a higher spatial resolution (0.05°×0.05°) and spreads under a more comprehensive set of SSP-RCP scenarios (in total 15 scenarios), and considers uncertainties from the forcing climates. We compared our dataset with the Land Use Harmonization version 2 (LUH2) dataset and found our results are in general spatially consistent with LUH2. The presented dataset will be useful for global Earth system modeling studies, especially for the analysis of the impacts of land use and land cover change and socioeconomics, as well as the characterizing the uncertainties associated with these impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Output Data: gcam_usa_v5p3_im3

Output databases and tables supporting the publication: Khan, Z., Zhao, M., Ahsan, H., Wolfram, P., Vernon, C., Rice, J., Iyer, G., Binsted, M., Snyder, A., Graham, N., Kyle, P., 2023. Coevolution of future water, energy and land systems across the United States in response to national and global socioeconomic, climate, and energy policy drivers. (In progress) Earths Future, DOI: XXX with further details available at the meta-repository: https://immm-sfa.github.io/khan-etal_2023_im3gcamusa Folder: gcam_usa_im3_outputs (GCAM USA v 5.3 used for IM3 experiment Output Databases): database_rcp45cooler_ssp3.tar.gz database_rcp45cooler_ssp5.tar.gz database_rcp45hotter_ssp5.tar.gz database_rcp45hotter_ssp5.tar.gz database_rcp85cooler_ssp3.tar.gz database_rcp85cooler_ssp5.tar.gz database_rcp85hotter_ssp5.tar.gz database_rcp85hotter_ssp5.tar.gz Folder: gcam_usa_im3_gcamextractor_outputs (gcamextractor post-processing of the GCAM databases for specific downstream models ): dataGCAM_cerf.tar.gz (For CERF Model) dataGCAM_demeter.tar.gz (For Demeter model) dataGCAM_go.tar.gz (For GO model) gcamDataTable.tar.gz (All IM3 scenarios)

Climate Change↗
DOE OSTI2021

Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3

Iron-sulfur clusters play important roles in biology as parts of electron transfer chains and catalytic cofactors. Here, we report a detailed computational analysis of a structural model of the simplest natural iron-sulfur cluster of rubredoxin and its cationic counterparts. Specifically, we report results for the ground and low-lying electronically excited states of the complex [Fe(SCH3)4]2-/1-/2+/3+, using Multi-Reference (CASSCF, MRCISD), and Coupled Cluster [CCSD(T)] methodology in order to provide accurate adiabatic reduction energies, dissociation energies and insights into the bonding analysis. The nature of the Fe-S chemical bond and the magnitude of the ionization potentials in the anionic and cationic [Fe(SCH3)4] complexes offer a physical rationale for the relative stabilization, structure and speciation of these complexes. Anionic and cationic complexes present different types of chemical bonds: prevalently ionic in [Fe(SCH3)4]2-/1- complexes and covalent in [Fe(SCH3)4]2+/3+ complexes. The ionic bonds result in an energy gain for the transition [Fe(SCH3)4]2-®[Fe(SCH3)4]- (i.e., FeII®FeIII) of 1.5 eV, while the covalent bonds result in an energy loss for the transition [Fe(SCH3)4]2+®[Fe(SCH3)4]3+ of 16.6 eV, almost half of the IP of Fe2+. The ionic vs covalent bond character influences the Fe-S bond strength and length, i.e., ionic Fe-S bonds are longer than covalent ones by about 0.2 Å (for FeII) and 0.04 Å (for FeII). Finally, the average Fe-S heterolytic bond strength is 6.7 eV (FeII) and 14.6 (FeIII) eV at the RCCSD(T) level of theory.

Tzeli, Demeter↗
DOE OSTI2022

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Iron–sulfur clusters comprise an important functional motif in the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously complex electronic structure that is characterized by a high density of states that is sensitive to geometric changes. The spectral sensitivity to subtle geometric changes has received little attention from correlated, large active space calculations, owing partly to the exceptional computational complexity for treating these large and correlated systems accurately. Here, to provide insight into this aspect, we report the first Complete Active Space Self Consistent Field (CASSCF) calculations for different geometries of the [Fe(II/III) 4 S 4 (SMe) 4 ] -2 clusters using two complementary, correlated solvers: spin-pure Adaptive Sampling Configuration Interaction (ASCI) and Density Matrix Renormalization Group (DMRG). We find that the previously established picture of a double-exchange driven magnetic structure, with minute energy gaps (<1 mHa) between consecutive spin states, has a weak dependence on the underlying geometry. However, the spin gap between the singlet and the spin state 2S + 1 = 19, corresponding to a maximal number of Fe-d electrons being unpaired and of parallel spin, is strongly geometry dependent, changing by a factor of 3 upon slight deformations that are still within biologically relevant parameters. The CASSCF orbital optimization procedure, using active spaces as large as 86 electrons in 52 orbitals, was found to reduce this gap compared to typical mean-field orbital approaches. Our results show the need for performing large active space calculations to unveil the challenging electronic structure of these complex catalytic centers and should serve as accurate starting points for fully correlated treatments upon inclusion of dynamical correlation outside the active space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe 2 S 2 (SCH 3 ) 4 ] 2–,3–,4– , [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S- p -tol) 4 ] 2– , and [Fe 2 S 2 (S- o -xyl) 4 ] 2– Complexes

Iron–sulfur clusters are crucial for biological electron transport and catalysis. Obtaining accurate geometries, energetics, manifolds of their excited electronic states, and reduction energies is important to understand their role in these processes. Here, using a [2Fe–2S] model complex with Fe II and Fe III oxidation states, which leads to different charges, i.e., [Fe 2 S 2 (SMe) 4 ] 2–,3–,4– , we benchmarked a variety of computational methodologies ranging from density functional theory (DFT) to post-Hartree–Fock methods, including complete active space self-consistent field (CASSCF), multireference configuration interaction, the second-order N-electron valence state perturbation theory (NEVPT2), and the linearized integrand approximation of adiabatic connection (AC0) approaches. Additionally, we studied three experimentally well-characterized complexes, [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S-o-tol) 4 ] 2– , and [Fe 2 S 2 (S-o-xyl) 4 ] 2– , via DFT methods. We conclude that the dynamic electron correlation is important for accurately predicting the geometry of these complexes. Broken symmetry (BS) DFT correctly predicts experimental geometries of low-spin multiplicity, while CASSCF does not. However, BS-DFT significantly overestimates the difference between the low- and high-spin electronic states for a given oxidation state. At the same time, CASSCF underestimates it but provides relative energies closer to the reference NEVPT2 results. Finally, AC0 provides energetics of NEVPT2 quality with the additional advantage of being able to use large CASSCF sizes. NEVPT2 gives the best estimates of the Fe III /Fe III → Fe II /Fe III (4.27 eV) and Fe II /F III → Fe II /F II (7.72 eV) reduction energies. The results provide insight into the electronic structure of these complexes and assist in the understanding of their physical properties.

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

The Many-Body Expansion for Metals: II. Nonadditive Terms in Clusters Composed of Metals with n s 1 , n s 2 , and n s 2 p 1 Configurations

The many-body expansion (MBE) was applied to homometallic and heterometallic trimers of metals with ns 1 , ns 2 , and ns 2 p 1 configurations to investigate its convergence, the magnitude and nature (stabilizing/destabilizing) of the individual terms and seek an understanding of their variation across the different families of clusters. In particular, we examined the series of alkali metals (Li 3 , Na 3 , K 3 , Li 2 Na, LiNa 2 ), alkali metal borides (Li 2 B and LiB 2 ), and alkaline earth metals (Be 3 , Be 2 Mg, BeMg 3 , and Mg 3 ) trimers, as well as sodium clusters Na n , n = 2–5. Here, we found that there is no uniform contribution (stabilizing or destabilizing) across the series in the different families of trimers. For instance, the 2-B term stabilizes the ground states of the Na 3 (doublet), Na 4 (singlet), and Na 5 (doublet) clusters, and the 3-B term destabilizes them; however, the opposite holds for the quartet state of the Li 3 , Li 2 Na, LiNa 2 , and Na 3 clusters (destabilizing 2-B, stabilizing 3-B). Substituting Li with B in the quartet state of Li 3 results in a significant reduction of the 3-B term amounting to 16% (Li 2 B) and 5% (LiB 3 ) of the binding energy. On the contrary, the ground states of the alkaline earth metal clusters (Be 3 , Be 2 Mg, BeMg 3 , and Mg 3 ) are stabilized by the 3-B term, while the 2-B term destabilizes them. Overall, we find that the 3-B terms significantly stabilize the high-spin multiplicity states of the ns 1 configurations and the low-spin states of the ns 2 configurations. Finally, as the size of the metal increases, the contribution of the 3-B term to the binding energy decreases due to the longer metal–metal bond distances.

Alkali metals↗
DOE OSTI2023

Isoform- and ligand-specific modulation of the adhesion GPCR ADGRL3/Latrophilin3 by a synthetic binder

Adhesion G protein-coupled receptors (aGPCRs) are cell-surface proteins with large extracellular regions that bind to multiple ligands to regulate key biological functions including neurodevelopment and organogenesis. Modulating a single function of a specific aGPCR isoform while affecting no other function and no other receptor is not trivial. Here, we engineered an antibody, termed LK30, that binds to the extracellular region of the aGPCR ADGRL3, and specifically acts as an agonist for ADGRL3 but not for its isoform, ADGRL1. The LK30/ADGRL3 complex structure revealed that the LK30 binding site on ADGRL3 overlaps with the binding site for an ADGRL3 ligand – teneurin. In cellular-adhesion assays, LK30 specifically broke the trans-cellular interaction of ADGRL3 with teneurin, but not with another ADGRL3 ligand – FLRT3. Our work provides proof of concept for the modulation of isoform- and ligand-specific aGPCR functions using unique tools, and thus establishes a foundation for the development of fine-tuned aGPCR-targeted therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗