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At least 91 records · Page 5

Mean-field limit of a hybrid system for multi-lane multi-class traffic

This article aims to study coupled mean-field equation and ODEs with discrete events motivated by vehicular traffic flow. Precisely, multi-lane traffic flow in presence of human-driven and autonomous vehicles is considered, with autonomous vehicles possibly influenced by external policymakers. First, a finite-dimensional hybrid system is developed based on the continuous Bando-Follow-the-Leader dynamics coupled with discrete events due to lane-change maneuvers. Then the mean-field limit of the finite-dimensional hybrid system is rigorously derived for the dynamics of the human-driven vehicles. The microscopic lane-change maneuvers of the human-driven vehicles generate a source term for the mean-field PDE. This leads to an infinite-dimensional hybrid system described by coupled Vlasov-type PDE, ODEs, and discrete events.

97 MATHEMATICS AND COMPUTING↗

Structure of human MUTYH and functional profiling of cancer-associated variants reveal an allosteric network between its [4Fe-4S] cluster cofactor and active site required for DNA repair

Abstract MUTYH is a clinically important DNA glycosylase that thwarts mutations by initiating base-excision repair at 8-oxoguanine (OG):A lesions. The roles for its [4Fe-4S] cofactor in DNA repair remain enigmatic. Functional profiling of cancer-associated variants near the [4Fe-4S] cofactor reveals that most variations abrogate both retention of the cofactor and enzyme activity. Surprisingly, R241Q and N238S retained the metal cluster and bound substrate DNA tightly, but were completely inactive. We determine the crystal structure of human MUTYH bound to a transition state mimic and this shows that Arg241 and Asn238 build an H-bond network connecting the [4Fe-4S] cluster to the catalytic Asp236 that mediates base excision. The structure of the bacterial MutY variant R149Q, along with molecular dynamics simulations of the human enzyme, support a model in which the cofactor functions to position and activate the catalytic Asp. These results suggest that allosteric cross-talk between the DNA binding [4Fe-4S] cofactor and the base excision site of MUTYH regulate its DNA repair function.

Science & Technology - Other Topics↗

Soil Organic Matter Dynamics in the Critical Zone

Soil is the thin, vital layer of Earth’s surface that forms the foundation of the Critical Zone and sustains life. This chapter explores the intricate dynamics of soil organic matter within the critical zone, focusing on three key thematic areas: deep soil organic matter, wildfire organic matter interactions, and organic matter erosion. Soil organic matter, although a small fraction of soil mass, plays a crucial role in soil function and ecosystem stability. The complexity of soil organic matter arises from its diverse chemical composition and interactions with minerals, which influence its persistence in the environment. This chapter begins by examining deep soil organic matter, which constitutes a significant portion of global carbon storage. We discuss how deep soil organic matter, typically isolated from surface processes, may become vulnerable to decomposition and carbon release due to disturbances. Next, we explore the impacts of fire on soil organic matter, particularly the formation and stability of pyrolyzed organic matter. The decomposition of pyrolyzer organic matter is influenced by its chemical composition and the surrounding environmental conditions, with implications for carbon cycling and soil fertility in post-fire ecosystems. Finally, the chapter addresses the role of erosion in soil organic matter dynamics. Erosion, accelerated by human activities, redistributes soil organic matter across landscapes, affecting its turnover and the broader biogeochemical cycles. We consider how micro-topographic features and erosion processes interact to influence soil OM stability and carbon sequestration. By synthesizing recent advances in these areas, this chapter provides a comprehensive overview of the complex and dynamic nature of soil organic matter in the critical zone, highlighting its importance in understanding the critical zone in the face of environmental change.

Moreland, Kimber↗

MSD CoP Webinar: Metrics for Human Wellbeing

Context: This webinar was hosted by the MultiSector Dynamics Community of Practice (MSD CoP; https://multisectordynamics.org). Abstract: Human well-being is an inherently multidimensional concept that broadly refers to what constitutes the "good life". Characterizing well-being requires a wide range of measures of quality of life. Taken together, these can provide a description of well-being and better guide decision making. In this webinar, our panel will first summarize the key themes and recommendations of interdisciplinary conversations that occurred during the course of a two-day, in-person workshop convened by PNNL September 27-28, 2023, which laid the foundations for a new research direction of well-being science and application. Next, they will present research exploring several dimensions of human well-being and their links to equity: energy security, food security, and economic measures. Finally, we will introduce the new Equity Working Group, gather community input to inform its activities, and provide avenues for ongoing engagement. Presenters : Stephanie Waldhoff (Joint Global Change Research Institute, Pacific Northwest National Laboratory; Invited Speaker), Brian O'Neill (Joint Global Change Research Institute, Pacific Northwest National Laboratory; Invited Speaker), Rebecca Saari (University of Waterloo; Co-Chair), Amanda Giang (University of British Columbia; Co-Chair), Sarah Fletcher (Stanford University; Co-Chair), and Matt Sparks (University of Waterloo; Communications Officer) Moderator: Pat M. Reed (MSD CoP Facilitation Team) This webinar was held on: May 29, 2024 from 1-2:15 PM ET

Equity↗

SANE: strategic autonomous non-smooth exploration for multiple optima discovery in multi-modal and non-differentiable black-box functions

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and multimodal parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, material structure image spaces, and molecular embedding spaces. Often these systems are black-boxes and time-consuming to evaluate, which resulted in strong interest towards active learning methods such as Bayesian optimization (BO). However, these systems are often noisy which make the black box function severely multi-modal and non-differentiable, where a vanilla BO can get overly focused near a single or faux optimum, deviating from the broader goal of scientific discovery. To address these limitations, here we developed Strategic Autonomous Non-Smooth Exploration (SANE) to facilitate an intelligent Bayesian optimized navigation with a proposed cost-driven probabilistic acquisition function to find multiple global and local optimal regions, avoiding the tendency to becoming trapped in a single optimum. To distinguish between a true and false optimal region due to noisy experimental measurements, a human (domain) knowledge driven dynamic surrogate gate is integrated with SANE. We implemented the gate-SANE into pre-acquired piezoresponse spectroscopy data of a ferroelectric combinatorial library with high noise levels in specific regions, and piezoresponse force microscopy (PFM) hyperspectral data. SANE demonstrated better performance than classical BO to facilitate the exploration of multiple optimal regions and thereby prioritized learning with higher coverage of scientific values in autonomous experiments. Our work showcases the potential application of this method to real-world experiments, where such combined strategic and human intervening approaches can be critical to unlocking new discoveries in autonomous research.

Biswas, Arpan [University of Tennessee, Knoxville,↗

Disturbances in North American boreal forest and Arctic tundra: impacts, interactions, and responses

Ecosystems in the North American Arctic-Boreal Zone (ABZ) experience a diverse set of disturbances associated with wildfire, permafrost dynamics, geomorphic processes, insect outbreaks and pathogens, extreme weather events, and human activity. Climate warming in the ABZ is occurring at over twice the rate of the global average, and as a result the extent, frequency, and severity of these disturbances are increasing rapidly. Disturbances in the ABZ span a wide gradient of spatiotemporal scales and have varying impacts on ecosystem properties and function. However, many ABZ disturbances are relatively understudied and have different sensitivities to climate and trajectories of recovery, resulting in considerable uncertainty in the impacts of climate warming and human land use on ABZ vegetation dynamics and in the interactions between disturbance types. Here we review the current knowledge of ABZ disturbances and their precursors, ecosystem impacts, temporal frequencies, spatial extents, and severity. We also summarize current knowledge of interactions and feedbacks among ABZ disturbances and characterize typical trajectories of vegetation loss and recovery in response to ecosystem disturbance using satellite time-series. We conclude with a summary of critical data and knowledge gaps and identify priorities for future study.

54 ENVIRONMENTAL SCIENCES↗

Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments

Cofilin, a key actin-binding protein, orchestrates the dynamics of the actomyosin network through its actin-severing activity and by promoting the recycling of actin monomers. Recent experimental work suggests that cofilin also forms functionally distinct oligomers through thiol post-translational modification (PTM) that encourages actin nucleation and assembly. Despite these advances, the structural conformations of cofilin oligomers that modulate actin activity remain elusive because there are combinatorial ways to oxidize thiols in cysteines to form disulfide bonds rapidly. This study employs molecular dynamics simulations to investigate human cofilin 1 as a case study for exploring cofilin dimers via disulfide bond formation. Using the free energy profiling, our simulations unveil a range of probable cofilin dimer structures not represented in current Protein Data Bank entries. These candidate dimers are characterized by their distinct population distributions and relative free energies. Of particular note is a dimer featuring an interface between cysteines 139 and 147 residues, which demonstrates stable free energy characteristics and intriguingly symmetrical geometry. In contrast, the experimentally proposed dimer structure exhibits a less stable free energy profile. Here, we also evaluate frustration quantification based on the energy landscape theory in the protein-protein interactions at the dimer interfaces. Notably, the 39-39 dimer configuration emerges as a promising candidate for forming cofilin tetramers, as substantiated by frustration analysis. Additionally, docking simulations with actin filaments further evaluate the stability of these cofilin dimer-actin complexes. Our findings thus offer a computational framework for understanding the role of thiol post-translational modification cofilin proteins in regulating oligomerization, and the subsequent cofilin-mediated actin dynamics in the actomyosin network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An expanded transcriptome atlas for Bacteroides thetaiotaomicron reveals a small RNA that modulates tetracycline sensitivity

Plasticity in gene expression allows bacteria to adapt to diverse environments. This is particularly relevant in the dynamic niche of the human intestinal tract; however, transcriptional networks remain largely unknown for gut-resident bacteria. Here we apply differential RNA sequencing (RNA-seq) and conventional RNA-seq to the model gut bacterium Bacteroides thetaiotaomicron to map transcriptional units and profile their expression levels across 15 in vivo-relevant growth conditions. We infer stress- and carbon source-specific transcriptional regulons and expand the annotation of small RNAs (sRNAs). Integrating this expression atlas with published transposon mutant fitness data, we predict conditionally important sRNAs. These include MasB, which downregulates tetracycline tolerance. Using MS2 affinity purification and RNA-seq, we identify a putative MasB target and assess its role in the context of the MasB-associated phenotype. These data—publicly available through the Theta-Base web browser (http://micromix.helmholtz-hiri.de/bacteroides/)—constitute a valuable resource for the microbiome community.

59 BASIC BIOLOGICAL SCIENCES↗

Investigating the Influence of River Geomorphology on Human Presence Using Night Light Data: A Case Study in the Indus Basin

Human settlements have historically thrived near rivers due to enhanced navigation and trade, and the availability of water supply and resources. The use of night light data, representing economic activities, provides a novel approach to studying the interactions between human activity and rivers over time. Here, we use the Defense Meteorological Satellite Program (DMSP) stable night light data from 2000 to 2013 as a proxy for human presence and activities to quantify the statistical relationships between night light presence and intensity in the Indus Basin, Asia. We test how these data are affected by proximity to trunk channels and by channel type (single/multi-thread) in the study area. We find that night light presence is enhanced by 26% within a 0 to 5 km proximity range of the Indus River and its tributaries, relative to the basin as a whole. We interpret this to represent increased human presence and activity within this zone. However, the mean intensity is lower near the river and higher away from the river, signifying denser settlements, such as towns and cities, which are preferentially located away from the Indus and its tributaries. Moreover, the enhancement of lit pixels signifying human presence and activities is increased by 18% near single-thread sections of the Indus River, compared to segments of the Indus displaying multi-thread morphologies. We suggest that this is due to the enhanced stability of single-threaded channels, relative to mobile multi-threaded channel reaches. This study demonstrates how night lights are an important tool in studying the relationship between human presence and river dynamics in large catchments such as the Indus, and we suggest that these data will have an important role in assessing differential flood spatial and social vulnerability at a regional scale.

Environmental Sciences & Ecology↗

Cabin Thermal Management Analysis for SuperTruck II Next-Generation Hybrid Electric Truck Design

In this article, we present a multistage, coupled thermal management simulation approach, informed by physical testing where available, to aid design decisions for PACCAR's SuperTruck II hybrid truck cabin concept. Focus areas include cabin insulation, battery sizing, and sleeper curtain position, as well as heating, ventilating, and air-conditioning (HVAC) component and accessory configurations, to maintain or improve thermal comfort while saving energy. The authors analyzed weather data and determined the national vehicle miles traveled weighted temperature and solar conditions for long-haul trucks. Example weather day profiles were selected to approximate the 5th and 95th percentile weighted conditions. A daylong drive cycle was developed to impose appropriate external wind conditions during rest and driving periods. Using the National Renewable Energy Laboratory's vehicle HVAC modeling and simulation tool VTCab, HVAC load design trade-off studies for the new truck geometry concept were completed. Parameters analyzed included effects of paint color, insulation, glass transmissivity, and curtain location. Simulation results helped with early design material selections for efficient cabin climate control. A detailed three-dimensional computer-aided engineering (CAE), computational fluid dynamics (CFD), radiation, and human physiology co-simulation, referred to in this article as CAE Thermal-CFD, was used to evaluate thermal comfort and energy impacts of diffuser configurations and air supply settings in driving and hoteling modes. Analysis revealed that it is more difficult to heat the cabin in hoteling mode during the winter than to cool the space in the summer. This seasonal load profile drives the requirement of additional energy storage for heating comfort. To determine the battery capacity requirement, multiday HVAC operation drive cycle simulations were then completed, showing that a 15-kWh battery would be required for HVAC operation during hoteling. Results helped reduce cabin thermal loads, determine component sizing requirements, and improve occupant comfort to save fuel and contribute to the economic viability of the hybrid system.

33 ADVANCED PROPULSION SYSTEMS↗

United States Multi-Sector Dynamics land use and land cover base maps to support Human-Earth System Modeling

Datasets are land use and land cover (LULC) rasterized base maps at 30-m resolution for the conterminous United States (CONUS) for the years 2008, 2011, 2016, and 2019. Separate base maps are provided where LULC classifications are thematically congruent with Community Land Model (CLM), Land Use Harmonization (LUH2), and Global Change Analysis Model (GCAM), and a detailed decomposition of all combined land classes into a Multisector Dynamics (MSD) LULC product. Base maps were developed using empirically derived satellite (National Land Cover Dataset, MODIS) and combined observation datasets (Crop Data Layer, Protected Areas Database) and represent the most up-to-date accurate information on LULC in the CONUS. The four datasets encompass four different landcover classification systems: MSD Layers - The raw landcover classes obtained from reclassifying NLCD and USDA Crop data layers into a respective landcover class GCAM Layers - The MSD classes mosaiced, reclassified, and combined into the respective GCAM landcover classes CLM Layers - Similar process to GCAM layers, but mosaiced, reclassified, and combined MSD layers to their respective PFT classes LUH2 Layers - Similar process to both GCAM and CLM Layers, but mosaiced, reclassified and combined the MSD layers to align with the respective states

Food↗

Evolution of Thyroglobulin Loop Kinetics in EpCAM

Epithelial cell-activating molecule (EpCAM) is an important cancer biomarker and therapeutic target given its elevated expression in epithelial cancers. EpCAM is a type I transmembrane protein that forms cis-dimers along the thyroglobulin type-1A-like domain (TYD) in the extracellular region. The thyroglobulin loop (TY loop) within the TYD is structurally dynamic in the monomer state of human EpCAM, binding reversibly to a TYD site. However, it is not known if this flexibility is prevalent across different species. Here, we conduct over 17 μs of all-atom molecular dynamics simulations to study EpCAM TY loop kinetics of five different species, including human, mouse, chicken, frog, and fish. We find that the TY loop remains dynamic across evolution. In addition to the TYD binding site, we discover a second binding site for the TY loop in the C-terminal domain (CTD). Calculations of the dissociation rate constants from the simulation trajectories suggest a differential binding pattern of fish EpCAM and other organisms. Whereas fish TY loop has comparable binding for both TYD and CTD sites, the TY loops of other species preferably bind the TYD site. A hybrid construct of fish EpCAM with human TY loop restores the TYD binding preference, suggesting robust effects of the TY loop sequence on its dynamic behavior. Our findings provide insights into the structural dynamics of EpCAM and its implication in physiological functions.

59 BASIC BIOLOGICAL SCIENCES↗

MSD CoP Webinar: "Generative agents: A new frontier for representing human actors and their behavior in MSD models"

Context: This webinar was hosted by the MultiSector Dynamics Community of Practice (MSD CoP; https://multisectordynamics.org). Talk #1: Behavioral Generative Agents for Energy Operations Presenter: Dr. Cong Chen (Thayer School of Engineering, Dartmouth College) Abstract: Accurately modeling consumer behavior in energy operations remains challenging due to inherent uncertainties, behavioral complexities, and limited empirical data. This talk introduces a novel approach leveraging generative agents--artificial agents powered by large language models--to realistically simulate customer decision-making in dynamic energy operations. Talk #2: Simulating multiple human perspectives in socio-ecological systems using large language models Presenter: Dr. Yongchao Zeng (Institute of Meteorology and Climate Research, Atmospheric Environmental Research (IMK-IFU) of the Karlsruhe Institute of Technology in Germany) Abstract: Understanding socio-ecological systems requires insights from diverse stakeholder perspectives. This talk describes a novel simulation system called HoPeS (Human-oriented Perspective Shifting). HoPeS enables model users to not only explore simulated socio-ecological systems (SESs) from a third-person observer's perspective but also take any of the simulated stakeholder roles, like playing an RPG game. By shifting multiple perspectives, model users can reflect and integrate the situated knowledge learned through the participatory simulation, approximating a more holistic and less biased understanding of SESs. Moderators: Jim Yoon (MSD CoP Human Systems Modeling Working Group Co-Chair); Stefano Galelli (MSD CoP Using AI to Enhance MSD Research Working Group Co-Chair); Patrick M. Reed (MSD CoP Facilitation Team) This webinar was held on: November 13th, 2025 from 12-1 PM EST.

Artificial Intelligence↗

Driving and characterizing nucleation of urea and glycine polymorphs in water

Crystal nucleation is relevant across the domains of fundamental and applied sciences. However, in many cases, its mechanism remains unclear due to a lack of temporal or spatial resolution. To gain insights into the molecular details of nucleation, some form of molecular dynamics simulations is typically performed; these simulations, in turn, are limited by their ability to run long enough to sample the nucleation event thoroughly. To overcome the timescale limits in typical molecular dynamics simulations in a manner free of prior human bias, here, we employ the machine learning-augmented molecular dynamics framework “reweighted autoencoded variational Bayes for enhanced sampling (RAVE).” We study two molecular systems—urea and glycine—in explicit all-atom water, due to their enrichment in polymorphic structures and common utility in commercial applications. From our simulations, we observe multiple back-and-forth nucleation events of different polymorphs from homogeneous solution; from these trajectories, we calculate the relative ranking of finite-sized polymorph crystals embedded in solution, in terms of the free-energy difference between the finite-sized crystal polymorph and the original solution state. We further observe that the obtained reaction coordinates and transitions are highly nonclassical.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments

Optimization of experimental materials synthesis and characterization through active learning methods has been growing over the last decade, with examples ranging from measurements of diffraction on combinatorial alloys at synchrotrons, to searches through chemical space with automated synthesis robots for perovskites. In virtually all cases, the target property of interest for optimization is defined a priori with the ability to shift the trajectory of the optimization based on human-identified findings during the experiment is lacking. Thus, to highlight the best of both human operators and AI-driven experiments, here we present the development of a human–AI collaborated experimental workflow, via a Bayesian optimized active recommender system (BOARS), to shape targets on the fly with human real-time feedback. Here, the human guidance overpowers AI at early iteration when prior knowledge (uncertainty) is minimal (higher), while the AI overpowers the human during later iterations to accelerate the process with the human-assessed goal. We showcase examples of this framework applied to pre-acquired piezoresponse force spectroscopy of a ferroelectric thin film, and in real-time on an atomic force microscope, with human assessment to find symmetric hysteresis loops. It is found that such features appear more affected by subsurface defects than the local domain structure. This work shows the utility of human–AI approaches for curiosity driven exploration of systems across experimental domains.

36 MATERIALS SCIENCE↗

Effects of human presence on African mammal waterhole attendance and temporal activity patterns

Abstract Human impacts on the environment and wildlife populations are increasing globally, threatening thousands of species with extinction. While wildlife‐based tourism is beneficial for educating tourists, generating income for conservation efforts, and providing local employment, more information is needed to understand how this industry may impact wildlife. In this study, we used motion‐activated cameras at 12 waterholes on a private game reserve in northern Namibia to determine if the presence of humans and permanent infrastructure affected mammal visits by examining their (1) number of visits, (2) time spent, and (3) diel activity patterns. Our results revealed no differences in the number of visits based on human presence for any of the 17 mammal species studied. However, giraffes ( Giraffe camelopardalis ) spent more time at waterholes before observer presence compared to during. Additionally, several species changed diel activity patterns when human observers were present. Notably, several carnivore and ungulate species increased overlap in their activity patterns during periods while humans were present relative to when humans were absent. These modifications of mammal temporal activity patterns due to human presence could eventually lead to changes in community structure and trophic dynamics because of altered predator–prey interactions. As humans continue to expand into wildlife habitats, and wildlife‐based tourism increases globally, it is imperative that we fully understand the effects of anthropogenic pressures on mammal behavior. Monitoring of wildlife behavioral changes in response to human activity is crucial to further develop wildlife tourism opportunities in a way that optimizes the impact of conservation goals.

Patterson, J. R. [Savannah River Ecology Lab, Warn↗

Long-term, large-scale experiment reveals the effects of seed limitation, climate, and anthropogenic disturbance on restoration of plant communities in a biodiversity hotspot

Ecological restoration is essential for maintaining biodiversity in the face of dynamic, global changes in climate, human land use, and disturbance regimes. Effective restoration requires understanding bottlenecks in plant community recovery that exist today, while recognizing that these bottlenecks may relate to complex histories of environmental change. Such understanding has been a challenge because few long-term, well-replicated experiments exist to decipher the demographic processes influencing recovery for numerous species against the backdrop of multiyear variation in climate and management. Here we address this challenge through a long-term and geographically expansive experiment in longleaf pine savannas, an imperiled ecosystem and biodiversity hotspot in the southeastern United States. Using 48 sites at three locations spanning 480 km, the 8-y experiment manipulated initial seed arrival for 24 herbaceous plant species and presence of competitors to evaluate the impacts of climate variability and management actions (e.g., prescribed burning) on plant establishment and persistence. Adding seeds increased plant establishment of many species. Cool and wet climatic conditions, low tree density, and reduced litter depth also promoted establishment. Once established, most species persisted for the duration of the 8-y experiment. Plant traits were most predictive when tightly coupled to the process of establishment. Our results illustrate how seed additions can restore plant diversity and how interannual climatic variation affects the dynamics of plant communities across a large region. The significant effects of temperature and precipitation inform how future climate may affect restoration and conservation via large-scale changes in the fundamental processes of establishment and persistence.

60 APPLIED LIFE SCIENCES↗

plutus: An R package to calculate electricity investments and stranded assets from the Global Change Analysis Model (GCAM)

plutus is an R package that post-processes outputs from the Global Change Analysis Model (GCAM) to calculate the power sector capital investment costs and stranded asset costs associated with GCAM projections of electricity generation by technology. GCAM is a market equilibrium model used to examine the dynamics of the coupled human-Earth system and the response of this system to global change, including socioeconomics, technology, climate, and policy. GCAM tracks electricity generation by technology and vintage over 32 geopolitical regions throughout the lifetime of each generating technology. plutus extends GCAM functionality by (1) estimating the foregone economic value of prematurely retired power plants as a result of economic-induced retirements compared to scheduled lifetimes; and (2) estimating the new installations and capital investments driven by future changes in economic, energy, agriculture, and land-use systems in GCAM.

97 MATHEMATICS AND COMPUTING↗