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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

From Tg O/GABA-AT, GABA, and T-263 Mutant to Conception of Toxoplasma

Toxoplasma gondii causes morbidity, mortality, and disseminates widely via cat sexual stages. Here, we find T. gondii ornithine aminotransferase (OAT) is conserved across phyla. We solve TgO/GABA-AT structures with bound inactivators at 1.55 Å and identify an inactivator selective for TgO/GABA-AT over human OAT and GABA-AT. However, abrogating TgO/GABA-AT genetically does not diminish replication, virulence, cyst-formation, or eliminate cat’s oocyst shedding. Increased sporozoite/merozoite TgO/GABA-AT expression led to our study of a mutagenized clone with oocyst formation blocked, arresting after forming male and female gametes, with “Rosetta stone”-like mutations in genes expressed in merozoites. Mutations are similar to those in organisms from plants to mammals, causing defects in conception and zygote formation, affecting merozoite capacitation, pH/ionicity/sodium-GABA concentrations, drawing attention to cyclic AMP/PKA, and genes enhancing energy or substrate formation in TgO/GABA-AT-related-pathways. These candidates potentially influence merozoite’s capacity to make gametes that fuse to become zygotes, thereby contaminating environments and causing disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Unsupervised probabilistic models for sequential Electronic Health Records

We develop an unsupervised probabilistic model for heterogeneous Electronic Health Record (EHR) data. Utilizing a mixture model formulation, our approach directly models sequences of arbitrary length, such as medications and laboratory results. This allows for subgrouping and incorporation of the dynamics underlying heterogeneous data types. The model consists of a layered set of latent variables that encode underlying structure in the data. These variables represent subject subgroups at the top layer, and unobserved states for sequences in the second layer. We train this model on episodic data from subjects receiving medical care in the Kaiser Permanente Northern California integrated healthcare delivery system. The resulting properties of the trained model generate novel insight from these complex and multifaceted data. In addition, we show how the model can be used to analyze sequences that contribute to assessment of mortality likelihood.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

ARCH: Large-scale knowledge graph via aggregated narrative codified health records analysis

Objective: Electronic health record (EHR) systems contain a wealth of clinical data stored as both codified data and free-text narrative notes (NLP). The complexity of EHR presents challenges in feature representation, information extraction, and uncertainty quantification. Here, to address these challenges, we proposed an efficient Aggregated naRrative Codified Health (ARCH) records analysis to generate a large-scale knowledge graph (KG) for a comprehensive set of EHR codified and narrative features. Methods: Using data from 12.5 million Veterans Affairs patients, ARCH first derives embedding vectors and generates similarities along with associated p-values to measure the strength of relatedness between clinical features with statistical certainty quantification. Next, ARCH performs a sparse embedding regression to remove indirect linkage between features to build a sparse KG. Finally, ARCH was validated on various clinical tasks, including detecting known relationships between entity pairs, predicting drug side effects, disease phenotyping, as well as sub-typing Alzheimer’s disease patients. Results: ARCH produces high-quality clinical embeddings and KG for over 60,000 codified and narrative EHR concepts. The KG and embeddings are visualized in the R-shiny powered web-API.3 ARCH achieved high accuracy in detecting EHR concept relationships, with AUCs of 0.926 (codified) and 0.861 (NLP) for similar EHR concepts, and 0.810 (codified) and 0.843 (NLP) for related pairs. It detected drug side effects with a 0.723 AUC, which improved to 0.826 after fine-tuning. Using both codified and NLP features, the detection power increased significantly. Compared to other methods, ARCH has superior accuracy and enhances weakly supervised phenotyping algorithms’ performance. Notably, it successfully categorized Alzheimer’s patients into two subgroups with varying mortality rates. Conclusion: The proposed ARCH algorithm generates large-scale high-quality semantic representations and knowledge graph for both codified and NLP EHR features, useful for a wide range of predictive modeling tasks.

Electronic health records↗
DOE OSTI2018

Impact of HIV-1 subtype and Korean Red Ginseng on AIDS progression: comparison of subtype B and subtype D

To date, no study has described disease progression in Asian patients infected with HIV-1 subtype D. To determine whether the disease progression differs in patients infected with subtypes D and B prior to starting combination antiretroviral therapy, the annual decline (AD) in CD4 + T cell counts over 96 59 months was retrospectively analyzed in 163 patients and compared in subtypes D and B based on the nef gene. CD4 + T cell AD was significantly higher in the six subtype D-infected patients than in the 157 subtype B-infected patients irrespective of Korean Red Ginseng (KRG) treatment (p < 0.001). Of these, two subtype D-infected patients and 116 subtype B-infected patients had taken KRG. AD was significantly lower in patient in the KRG-treated group than in those in the KRG-naïve group irrespective of subtype (p < 0.05). To control for the effect of KRG, patients not treated with KRG were analyzed, with AD found to be significantly greater in subtype D-infected patients than in subtype B-infected patients (p < 0.01). KRG treatment had a greater effect on AD in subtype D-infected patients than in subtype B-infected patients (4.5-fold vs. 1.6-fold). Mortality rates were significantly higher in both the 45 KRG-naïve (p < 0.001) and all 163 (p < 0.01) patients infected with subtype D than subtype B. Subtype D infection is associated with a >2-fold higher risk of death and a 2.9-fold greater rate of progression than subtype B, regardless of KRG treatment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Substituent size versus metal binding of inhibitors with variants of influenza endonuclease

The influenza virus causes a significant burden of illness each year. Although vaccination is the most effective method to prevent seasonal influenza infection, viral escape mechanisms make vaccine composition difficult to predict. Antivirals are crucial for decreasing rates of morbidity and mortality from influenza viral infection. The newest anti-influenza drugs target the RNA-dependent RNA polymerase acidic N-terminal (PA N ) endonuclease, a critical component of influenza viral replication machinery. This study examines the structure of inhibitors of PAN that utilize a hydroxypyridinone-based metal-binding pharmacophore (MBP). Specifically, this report explores how the size of substituent groups impacts the binding conformation and affinity of a series of compounds against both wild-type (WT) and resistance mutant strains, I38T and E23K. Co-crystal structures revealed that the distance between compounds and enzyme residue 38 was conserved to maintain strong interactions, resulting in deviations from ideal coordination geometries at the active site metal centers. This suggests the interactions with residue 38 with each compound is important and can impact inhibitor potency as a consequence of distortions in the metal binding geometry of the compounds.

Endonuclease↗
DOE OSTI2017

Adverse Health Outcomes Associated with Postdiagnosis Smoking in Prostate Cancer Patients: A Literature Review

This literature review presents what is currently known about the association between postdiagnosis smoking and adverse health outcomes in prostate cancer. A literature search was conducted using Ovid Embase and Ovid MEDLINE. Information from 36 studies was summarized. There is strong evidence across the included studies of higher overall mortality and biochemical recurrence in current smokers diagnosed with prostate cancer. In addition, enhanced adverse effects following surgery, radiation, and hormone therapy have also been identified in current smokers of this population.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Personalising Prostate Radiotherapy in the Era of Precision Medicine: A Review

Prostate cancer continues to be the most commonly diagnosed cancer among Canadian men. The introduction of routine screening and advanced treatment options have allowed for a decrease in prostate cancer-related mortality, but outcomes following treatment continue to vary widely. In addition, the overtreatment of indolent prostate cancers causes unnecessary treatment toxicities and burdens health care systems. Accurate identification of patients who should undergo aggressive treatment, and those which should be managed more conservatively, needs to be implemented. More tumour and patient information is needed to stratify patients into low-, intermediate-, and high-risk groups to guide treatment options. This paper reviews the current literature on personalised prostate cancer management, including targeting tumour hypoxia, genomic and radiomic prognosticators, and radiobiological tumour targeting. A review of the current applications and future directions for the use of big data in radiation therapy is also presented. Prostate cancer management has a lot to gain from the implementation of personalised medicine into practice. Using specific tumour and patient characteristics to personalise prostate radiotherapy in the era of precision medicine will improve survival, decrease unnecessary toxicities, and minimise the heterogeneity of outcomes following treatment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Sepsis reconsidered: Identifying novel metrics for behavioral landscape characterization with a high-performance computing implementation of an agent-based model

Objectives: Sepsis affects nearly 1 million people in the United States per year, has a mortality rate of 28–50% and requires more than $20 billion a year in hospital costs. Over a quarter century of research has not yielded a single reliable diagnostic test or a directed therapeutic agent for sepsis. Central to this insufficiency is the fact that sepsis remains a clinical/physiological diagnosis representing a multitude of molecularly heterogeneous pathological trajectories. Advances in computational capabilities offered by High Peformance Computing (HPC) platforms call for an evolution in the investigation of sepsis to attempt to define the boundaries of traditional research (bench, clinical and computational) through the use of computational proxy models. We present a novel investigatory and analytical approach, derived from how HPC resources and simulation are used in the physical sciences, to identify the epistemic boundary con- ditions of the study of clinical sepsis via the use of a proxy agent-based model of systemic inflammation. Design: Current predictive models for sepsis use correlative methods that are limited by patient heterogeneity and data sparseness. We address this issue by using an HPC version of a system-level validated agent-based model of sepsis, the Innate Immune Response ABM (IIRBM), as a proxy system in order to identify boundary conditions for the possible behavioral space for sepsis. We then apply advanced analysis derived from the study of Random Dynamical Systems (RDS) to identify novel means for characterizing system behavior and providing insight into the tractability of traditional investigatory methods. Results: The behavior space of the IIRABM was examined by simulating over 70 million sepsis patients for up to 90 days in a sweep across the following parameters: cardio-respiratory-metabolic resilience; microbial invasiveness; microbial toxigenesis; and degree of nosocomial exposure. In addition to using established methods for describing parameter space, we developed two novel methods for characterizing the behavior of a RDS: Probabilistic Basins of Attraction (PBoA) and Stochastic Trajectory Analysis (STA). Computationally generated behavioral landscapes demonstrated attractor structures around stochastic re- gions of behavior that could be described in a complementary fashion through use of PBoA and STA. The stochasticity of the boundaries of the attractors highlights the challenge for correlative attempts to characterize and classify clinical sepsis. Conclusions: HPC simulations of models like the IIRABM can be used to generate approximations of the behavior space of sepsis to both establish “boundaries of futility” with respect to existing investi- gatory approaches and apply system engineering principles to investigate the general dynamic properties of sepsis to provide a pathway for developing control strategies. Here, the issues that bedevil the study and treatment of sepsis, namely clinical data sparseness and inadequate experimental sampling of system behavior space, are fundamental to nearly all biomedical research, manifesting in the “Crisis of Reproducibility” at all levels. HPC-augmented simulation-based research offers an investigatory strategy more consistent with that seen in the physical sciences (which combine experiment, theory and simulation), and an opportunity to utilize the leading advances in HPC, namely deep machine learning and evolutionary computing, to form the basis of an iterative scientific process to meet the full promise of Precision Medicine (right drug, right patient, right time).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Photosynthesis of silver nanoparticles using Durio zibethinus aqueous extract and its application in catalytic reduction of nitroaromatics, degradation of hazardous dyes and selective colorimetric sensing of mercury ions

Highlights: • Sunlight mediated synthesis of silver nanoparticles. • dAgNPs serves as an excellent catalyst to degrade organic dyes. • The degraded organic dyes are nontoxic. • dAgNPs colorimetrically detects mercury ions at micromolar concentration. - Abstract: A simple green route was reported to prepare highly stable silver nanoparticles. The aqueous leaf extract of Durio zibethinus reduces Ag+ to Ag0 in the presence of natural sunlight. The capping and stabilization of dAgNPs by the phytoconstituents of Durio zibethinus was confirmed by FTIR. TEM confirms that the dAgNPs are spherical in shape with a size range between 10–25 nm. XRD pattern confirmed that the dAgNPs are arranged in the face-centred cubic structure. The catalytic activity of the dAgNPs was proved by sodium borohydride mediated reduction of nitro aromatic compounds and degradation hazardous organic dyes. The reaction kinetics was analysed by pseudo-first order equation. Regardless of the efficacy of degrading organic dyes, we showed by zebrafish mortality assay that the toxicity of the dye degraded water reduced drastically. Besides catalysis, the dAgNPs has the potential to selective colorimetric sensing of hazardous mercury ion in aqueous solution.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Simulating Blade-Strike on Fish passing through Marine Hydrokinetic Turbines

The study reported here evaluated the occurrence, frequency, and intensity of blade strike of fish on an axial-flow marine hydrokinetic turbine by using two modeling approaches: a conventional kinematic formulation and a proposed Lagrangian particle- based scheme. The kinematic model included simplifying assumptions of fish trajectories such as distribution and velocity. The proposed method overcame the need for such simplifications by integrating the following components into a computational fluid dynamics (CFD) model: (i) advanced eddy-resolving flow simulation, (ii) generation of ambient turbulence based on field data, (iii) moving turbine blades in highly transient flows, and (iv) Lagrangian particles to mimic the potential fish pathways. The test conditions to evaluate the blade-strike probability and fish survival rate were: (i) the turbulent environment, (ii) the fish size, and (iii) the approaching flow velocity. The proposed method offered the ability to produce potential fish trajectories and their interaction with the rotating turbine. Depending upon the scenario, the percentile of particles that registered a collision event ranged from 6% to 19% of the released sample size. Next, by using a set of experimental correlations of the exposure-response of living fish colliding with moving blades, the simulated collision data were used as input variables to estimate the survival rate of fish passing through the operating turbine. The resulting survival rates were greater than 96% in all scenarios, which is comparable to or better than known survival rates for conventional hydropower turbines. The figures of strike probability and mortality rate were amplified by the kinematic model. The proposed method offered the advantage of expanding the evaluation of other mechanisms of stress and injury on fish derived from hydrokinetic turbines and related devices.

CFD↗
DOE OSTI2022

Computational studies of hydraulic stressors for biological performance assessment in a hydropower plant with Kaplan turbine

We report Hydropower is currently one of the preeminent sources of renewable energy in the United States and globally. Hydropower plants also have detrimental impacts on the environment and ecology, including direct impacts to anadromous fish populations. The computational fluid dynamics (CFD) – based Biological Performance Assessment (BioPA) toolset is used for biological evaluations of fish passage through hydropower plants. The hydraulic environment of a hydropower plant was evaluated using CFD coupled with discrete element method (DEM) simulations. The predicted flow field and particle collision rate were validated against the experimental data in a water flume that has an idealized hydroturbine distributor geometry. Flow simulations were conducted to evaluate the hydraulic stressors, such as nadir pressure, fluid shear, runner collision, in a physical scale in a hydropower plant with Kaplan turbine which are responsible for injury and mortality of fish in a downstream migration. The cumulative exposure probability for the nadir pressure and collision with turbine runner was found to decrease with increased discharge rate. The lowest discharge rate shows the higher value of cumulative shear exposure probability. The maximum value of collision velocity increases with increased discharge rate. We offer the conclusions that will help in understanding various hydraulic stressors for biological assessment for environmentally sustainable hydroturbine passage.

13 HYDRO ENERGY↗
DOE OSTI2018

Transcriptomic and phenotypic profiling in developing zebrafish exposed to thyroid hormone receptor agonists

There is a need to develop novel, high-throughput screening and prioritization methods to identify chemicals with adverse estrogen, androgen, and thyroid activity to protect human health and the environment and is of interest to the Endocrine Disruptor Screening Program. The current aim is to explore the utility of zebrafish as a testing paradigm to classify endocrine activity using phenotypically anchored transcriptome profiling. Transcriptome analysis was conducted on embryos exposed to 25 estrogen-, androgen-, or thyroid-active chemicals at a concentration that elicited adverse malformations or mortality at 120 hours post-fertilization in 80% of the animals exposed. Analysis of the top 1000 significant differentially expressed transcripts across all treatments identified a unique transcriptional and phenotypic profile for thyroid hormone receptor agonists, which can be used as a biomarker screen for potential thyroid hormone agonists.

endocrine disruptors↗
DOE OSTI2025

Velocity- and pressure-based metrics for estimating strike injuries during fish passage through hydro turbines

Hydropower is a crucial source of clean and reliable energy worldwide, and its importance will continue to grow. To enhance the environmental sustainability of hydropower development and operations, it is essential to predict the strike injury rates of fish passing through turbines accurately and cost-effectively. However, conventional experiments involving a large number of live fish are still commonly conducted in practice, and previous attempts mainly focused on the dose-response relationships at an individual level or relative comparisons of biological characterization between different conditions. Thus, this study proposes two novel strike metrics based on velocity and pressure (M V and M P ) measured by the cutting-edge Sensor Fish (SF) technology, designed to quantify the biological effects of strikes and collisions between fish and rigid hydraulic structures. SF measurements and 48-hour survival rates of live fish from a study conducted at the Ice Harbor Dam on the Snake River were used to establish thresholds for the two proposed metrics. These metrics and thresholds were then applied to three additional SF studies conducted at hydropower facilities featuring Kaplan turbines within the Columbia River basin. Results from the application of the strike metrics indicate that the estimated survival rates derived from both metrics agree well with previously reported live fish survival rates. Furthermore, the study identified specific passage regions with elevated risks of fish mortality due to strikes and collisions. Overall, the proposed strike metrics present a reliable and cost-effective approach to reducing reliance on live fish and lowering costs in fish passage studies.

Biological characterization↗
DOE OSTI2018

Measuring short-term post-fire forest recovery across a burn severity gradient in a mixed pine-oak forest using multi-sensor remote sensing techniques

Understanding post-fire forest recovery is pivotal to the study of forest dynamics and global carbon cycle. Field-based studies indicated a convex response of forest recovery rate to burn severity at the individual tree level, related with fire-induced tree mortality; however, these findings were constrained in spatial/temporal extents, while not detectable by traditional optical remote sensing studies, largely attributing to the contaminated effect from understory recovery. For this work, we examined whether the combined use of multi-sensor remote sensing techniques (i.e., 1m simultaneous airborne imaging spectroscopy and LiDAR and 2m satellite multi-spectral imagery) to separate canopy recovery from understory recovery would enable to quantify post-fire forest recovery rate spanning a large gradient in burn severity over large-scales. Our study was conducted in a mixed pine-oak forest in Long Island, NY, three years after a top-killing fire. Our studies remotely detected an initial increase and then decline of forest recovery rate to burn severity across the burned area, with a maximum canopy area-based recovery rate of 10% per year at moderate forest burn severity class. More intriguingly, such remotely detected convex relationships also held at species level, with pine trees being more resilient to high burn severity and having a higher maximum recovery rate (12% per year) than oak trees (4% per year). These results are one of the first quantitative evidences showing the effects of fire adaptive strategies on post-fire forest recovery, derived from relatively large spatial-temporal domains. Our study thus provides the methodological advance to link multi-sensor remote sensing techniques to monitor forest dynamics in a spatially explicit manner over large-scales, with important implications for fire-related forest management, and for constraining/benchmarking fire effect schemes in ecological process models.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Mapping canopy defoliation by herbivorous insects at the individual tree level using bi-temporal airborne imaging spectroscopy and LiDAR measurements

Defoliation by herbivorous insects is a widespread forest disturbance driver, affecting global forest health and ecosystem dynamics. Additionally, compared with time- and labor-intensive field surveys, remote sensing provides the only realistic approach to mapping canopy defoliation by herbivorous insects over large spatial and temporal scales. However, the spectral and structural signatures of defoliation by insects at the individual tree level have not been well studied. Additionally, the predictive power of spectral and structural metrics for mapping canopy defoliation has seldom been compared. These critical knowledge gaps prevent us from consistently detecting and mapping canopy defoliation by herbivorous insects across multiple scales. During the peak of a gypsy moth outbreak in Long Island, New York in summer 2016, we leveraged bi-temporal airborne imaging spectroscopy (IS, i.e., hyperspectral imaging) and LiDAR measurements at 1m spatial resolution to explore the spectral and structural signatures of canopy defoliation in a mixed oak-pine forest. We determined that red edge and near-infrared spectral regions within the IS data were most sensitive to crown-scale defoliation severity. LiDAR measurements including B70 (i.e., 70th bincentile height), intensity skewness, and kurtosis were effectively able to detect structural changes caused by herbivorous insects. In addition to canopy leaf loss, increased exposure of understory and non-photosynthetic materials contributed to the detected spectral and structural signatures. Comparing the ability of individual sensors to map canopy defoliation, the LiDAR-only Ordinary Least-Square (OLS) model performed better than the IS-only model (Adj. R-squared = 0.77, RMSE = 15.37% vs. Adj. R- squared = 0.63, RMSE = 19.11%). The IS+LiDAR model improved on performance of the individual sensors (Adj. R-squared = 0.81, RMSE = 14.46%). Our study improves our understanding of spectral and structural signatures of defoliation by herbivorous insects and presents a novel approach for mapping insect defoliation at the individual tree level. Furthermore, with the current and next generation of spaceborne sensors (e.g., WorldView-3, Landsat, Sentinel-2, HyspIRI, and GEDI), higher accuracy and frequent monitoring of insect defoliation may become more feasible across a range of spatial scales, which are critical for ecological research and management of forest resources including the economic consequences of forest insect infestations (e.g., reduced growth and increased mortality), as well as for informing and testing of carbon cycle models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A phenology- and trend-based approach for accurate mapping of sea-level driven coastal forest retreat

The rapid replacement of upland forest by encroaching marshland is a striking manifestation of global sea-level rise (SLR). Timely and high-resolution information on the location and extent of transition forest (the ecotone between upland forest and marsh where tree mortality due to seawater intrusion begins) is fundamental to understanding the processes and patterns of SLR-driven landscape reorganization. Despite its significance, accurate characterization of salt-impacted transition forest remains challenging due to the complexity of coastal environments, scarcity of ground-truth data, and the lack of effective mapping algorithms. Here we use the full archive of Landsat images between 1984 and 2021 to investigate the spectral, temporal, and phenological characteristics of transition forest, and develop a robust framework for monitoring coastal vegetation shifts in the mid-Atlantic U.S., a global SLR hotspot. Here, we found that transition forest exhibits strong negative NDVI trends and a deviation of land surface phenology from marsh and upland forest that distinguishes itself from surrounding vegetation. By integrating temporal trends and land surface phenology, our results demonstrate superior discrimination between marsh and coastal forests to existing map products (e.g. NOAA Coastal Change Analysis Program, National Land Cover Database) that allows a reliable identification of the coastal treeline. We applied the approach to map regional land cover in 1985, 2000 and 2020 (overall classification accuracy >92%) and found that the area of coastal forest decreased by 22.0% from 1985 to 2020, the majority of which transitioned to marshland (92.3%, 5.3 × 10 3 ha). Based upon fine-scale patterns of coastal transgression, we created a practical workflow for spatially explicit quantification of forest retreat rates. Concurrent with rising sea level, coastal forests migrated upslope from 0.63 (± 0.27) m above sea level in 1985 to 0.78 (± 0.32) m above sea level in 2020, and horizontal forest retreat rates accelerated from 3.1 (range of 0–36) m yr -1 during 1985–2000 to 4.7 (0–55) m yr -1 during 2001–2020. As SLR continues to accelerate, our study may serve as a scalable solution for consistent tracking of coastal landscape evolution that is urgently needed for sustainable forest and wetland management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Protein data bank: From two epidemics to the global pandemic to mRNA vaccines and Paxlovid

Structural biologists and the open-access Protein Data Bank (PDB) played decisive roles in combating the COVID-19 pandemic. Global biostructure data were turned into global knowledge, allowing scientists and engineers to understand the inner workings of coronaviruses and develop effective countermeasures. Two mRNA vaccines, initially designed with guidance from PDB structures of the SARS-CoV-1 and MERS-CoV spike proteins, prevented infections entirely or reduced the likelihood of morbidity and mortality for more than five billion individual recipients worldwide. Structure-guided drug discovery by Pfizer, Inc (facilitated by PDB structures), initiated in the 2000s in response to SARS-CoV-1 and resumed in 2020, yielded nirmatrelvir (the active ingredient of Paxlovid) -- a potent, orally-bioavailable inhibitor of the SARS-CoV-2 main protease. You've got to love the Protein Data Bank!

Burley, Stephen K.↗
DOE OSTI2022

Microbe-iron interactions control lignin decomposition in soil

Lignin decomposition is critically linked to terrestrial carbon (C) cycle due to the enormous C mass of lignin and its importance in controlling overall rates of litter decomposition. Interactions between lignin and iron (Fe) minerals have been increasingly recognized as key mediators of lignin decomposition in experimental studies. However, we still lack a quantitative understanding of how Fe minerals interact with microbes to control lignin decomposition. Here, we leveraged experimental results from an incubation of Fe-rich soil, in which lignin decomposition rates were measured at aerobic conditions after four levels of pre-treated O2 availability, to examine microbe-Fe (MiFe) interactions in lignin decomposition with a MiFe model. We quantified how Fe redox cycling interacted with microbial activities to control lignin decomposition via data-model integration. Our results showed that the MiFe model with time-dependent growth and mortality functions better represented CO2 release from lignin decomposition (R2 ranging from 0.96 to 0.97) than models assuming either first-order or Michaelis-Menten kinetics. Reduction of Fe(III) to Fe(II) after pre-treatments with lower O2 availability stimu-lated the Fenton reaction to break down macro-molecular lignin into small molecules available to microbes. The small molecules of lignin and necromass bounded with oxidized Fe and were protected from decomposition. After 1-year incubation, the model implied that most of C stabilized with Fe minerals was derived from small molecular lignin C. Our quantitative analysis of microbe-Fe interactions sheds new light on lignin decomposition and preservation and helps improve model prediction of soil C persistence under global change.

Liao, Cuijuan↗