Individual Chains Research Articles

Location of Phosphorylation Sites within Long Polypeptide Chains by Binder-Assisted Nanopore Detection.

The detection and mapping of protein phosphorylation sites are essential for understanding the mechanisms of various cellular processes and for identifying targets for drug development. The study of biopolymers at the single-molecule level has been revolutionized by nanopore technology. In this study, we detect protein phosphorylation within long polypeptides (>700 amino acids), after the attachment of binders that interact with phosphate monoesters; electro-osmosis is used to drive the tagged chains through engineered protein nanopores. By monitoring the ionic current carried by a nanopore, phosphorylation sites are located within individual polypeptide chains, providing a valuable step toward nanopore proteomics.

Towards Green Transportation Practices Using a Buyer/Supplier Perspective: A Systematic Literature Review

Background: The role of individual supply chain actors in carbon emissions reduction (CER) is well-documented. However, it is critical to identify the conditions required to develop a systemic approach for encouraging these actors to share their visions and align their environmental strategy for CER. This study aims to identify the determinants (motivations, pressures, and incentives) and modalities (practices conducting greening transportation from shippers and logistics service providers (LSP) point of view) necessary for a better environmental alignment between actors for a CER initiative. Methods: We base our argument on a systemic literature review that points out 28 articles written in the period between 2010 and 2023 and fully aligned with the scope of our analysis. Results: The originality of our approach is that we focus on the interplay between shippers and LSPs to better understand the dynamics of green transportation practices. Conclusions: This paper invites researchers to adopt a dyadic approach to the phenomenon in order to better understand how the CER willingness is effectively diffused in the business interactions of shippers and LSP.

Extreme dependence of dynamics on concentration in highly crowded polyelectrolyte solutions.

Charge-carrying species, such as polyelectrolytes, are vital to natural and synthetic processes that rely on their dynamic behavior. Through single-particle tracking techniques, the diffusivity of individual polyelectrolyte chains and overall system viscosity are determined for concentrated polylysine solutions. These studies show scaling dependences of D ~ c-6.1 and η ~ c7.2, much stronger than theoretical predictions, drawing the applicability of power law fits into question. Similar trends are observed in concentrated solutions prepared at various pH and counterion conditions. These hindered system dynamics appear universal to polyelectrolyte systems and are attributed to the large effective excluded volumes of polyelectrolyte chains inducing glassy dynamics. The framework of the Vrentas-Duda free-volume theory is used to compare polyelectrolyte and neutral systems. Supported by this theory, excluding counterion mass from total polymer mass results in all environmental conditions collapsing onto a common trendline. These results are applicable to crowded biological systems, such as intracellular environments where protein mobility is strongly inhibited.

Blockchain Applications in the Food Industry: A Systematic Literature Review

This paper presents the findings from a systematic literature review that explores the applications of blockchain technology within the food industry. The review is based on an analysis of 83 selected publications which have been sourced from ScienceDirect and Web of Science databases. The findings show promising and multifaceted ways of blockchain technology in the supply chain. By enabling secure and traceable data management, blockchain contributes to more safety and reliability of information hereby contributing to auditing functions as well as enabling sustainability-oriented business and reporting practices. The impact of blockchain technology is affecting various stakeholders in the supply chain. For example, consumers benefit from improved access to trustworthy food-related information, which in turn can shape purchasing decisions. Businesses, on the other hand, face the imperative of assessing the potential implications of blockchain technology on their existing strategies. Despite the evident progress and the promise of numerous advantages, it is apparent that blockchain technology in the food industry remains at an early stage of development with much work ahead with respect to academic contributions and practical implications. It is essential to tailor the implementation of blockchain technology to the specific conditions of individual supply chains, particularly regarding different types of food products. This applies equally to the bakery industry, where academic research is still missing so far. Therefore, insights from other sectors within the food industry are informative as to their applicability in the bakery industry as well if they are indirectly applied.

Advancing the Use of Suction Lysimeters to Inform Soil Leaching and Remediation of PFAS Source Zones

AbstractPorewater in soil vadose zones is an integrator of the fundamental processes governing the transport and partitioning of per and poly‐fluoroalkyl substances (PFAS) as they move from source zones to groundwater. Suction lysimeters are being advanced as a method to provide reliable and representative PFAS porewater samples, to inform PFAS leaching and for monitoring remedial approaches. We report outcomes of lysimeter investigations across 3 sites and 18 lysimeters within fine‐textured soil profiles. Soil cores were recovered from the same locations, and PFAS concentrations in soils and lysimeter porewater were compared and compared with prior laboratory investigations. Variable concentration distributions with depth of PFAS in soils were found with a maximum sum of PFAS of ~56 mg/kg dominated by perfluorooctane sulfonic acid (PFOS). The maximum sum of PFAS in porewater was 13.5 mg/L. Comparison across all collocated soil and porewater concentrations did not provide consistent trends. PFAS mass fractions within lysimeter porewater samples were much higher for most PFAS than mass fractions determined from laboratory investigations, but the fraction was lower for PFOS. The results indicate preferential recovery of individual shorter chain PFAS via leaching at lower liquid: soil ratios such as those experienced under suction during recovery of porewater by lysimeters. Suggestions are offered to advance the use of suction lysimeters in promoting porewater PFAS concentrations as an alternative for regulatory compliance, and in closing the gap between field and laboratory approaches. There is merit in using lysimeters at PFAS field sites with improvements and considerations embraced.

Understanding Flexdispersion: Structure-Function Relationship Studies of Organic Amphiphilic Ligands.

Since inorganic nanoparticles have unique properties that differ from those of bulk materials, their material applications have attracted attention in various fields. In order to utilize inorganic nanoparticles for functional materials, they must be dispersed without agglomeration. Therefore, the surfaces of inorganic nanoparticles are typically modified with organic ligands to improve their dispersibility. Nevertheless, the relationship between the tail group structure in organic ligands and the dispersibility of inorganic nanoparticles in organic solvents remains poorly understood. We previously developed amphiphilic ligands that consist of ethylene glycol chains and alkyl chains to disperse inorganic nanoparticles in a variety of organic solvents. However, the structural requirements for amphiphilic ligands to "flexibly" disperse nanoparticles in less polar to polar solvents are still unclear. Here, we designed and synthesized several phosphonic acid ligands for structure-function relationship studies of flexdispersion. Dynamic light scattering analysis and visible light transmittance measurements revealed that the ratio of alkyl/ethylene glycol chains in organic ligands alone does not determine the dispersibility of the nanoparticles in organic solvents, but the arrangement of the individual chains also has an effect. From a practical application standpoint, it is preferable to design ligands with ethylene glycol chains on the outside relative to the particle surface.

Ultrasmall Single-Chain Nanoparticles Derived from Amphiphilic Alternating Copolymers.

The collapse or folding of an individual polymer chain into a nanoscale particle gives rise to single-chain nanoparticles (SCNPs), which share a soft nature with biological protein particles. The precise control of their properties, including morphology, internal structure, size, and deformability, are a long-standing and challenging pursuit. Herein, a new strategy based on amphiphilic alternating copolymers for producing SCNPs with ultrasmall size and uniform structure is presented. SCNPs are obtained by folding the designed alternating copolymer in N,N-dimethylformamide (DMF) and fixing it through a photocatalyzed cycloaddition reaction of anthracene units. Molecular dynamics simulation confirms the solvophilic outer corona and solvophobic inner core structure of SCNPs. Furthermore, by adjusting the length of PEG units, precise control over the mean size of SCNPs is achieved within the range of 2.8 to 3.9nm. These findings highlight a new synthetic strategy that enables enhanced control over morphology and internal structure while achieving ultrasmall and uniform size for SCNPs.

Design of cross-linkable polypept(o)ide-based AB3 miktoarm star polymers through advances in PeptoMiktoStar synthesis

Advances in polymer chemistry can provide convenient access to more complex polymeric architectures, such as miktoarm star polymers. In comparison to their linear counterparts, the physical properties of miktoarm star polymers can substantially differ. Their complex synthesis, characterization, and purification, however, makes it a challenging task to prepare well-defined structures with multiple arms of adjustable chemical nature. In this work, well-defined cross-linkable polypept(o)ide-based AB3 miktoarm star polymers were achieved, taking advantage of a novel asymmetric tetrafunctional initiator system with different orthogonal protecting groups. The first controlled living ring-opening polymerization (ROP) of sarcosine N-carboxyanhydride yields a three-armed polysarcosine (pSar) macroinitiator with low molecular weight dispersity (Đ ∼ 1.1), while a reactive polypeptide arm can be synthesized upon cleavage of the remaining protective group. The established reactive S-alkylsulfonyl protecting group bearing polypeptides poly(S-ethylsulfonyl-l-cysteine) (pCys(SO2Et)) and poly(S-ethylsulfonyl-l-homocysteine) (pHcy(SO2Et) were implemented into the asymmetric star architecture. The presence of the well-defined cross-linkable AB3 PeptoMiktoStars was verified through the characterization via 1H NMR, 1H DOSY, and SEC, revealing structures with dispersity indices of 1.1–1.2 and precise control over the degree of polymerization of each individual polymer chain. In aqueous solution, both types of PeptoMiktoStars form polymeric micelles. The size and morphology can be tuned by secondary structure directed self-assembly: the pHcy(SO2Et)20(pSar100)3 polymers form spherical micelles whilst the pCys(SO2Et)20(pSar100)3 assembled into worm-like micelles. Therefore, this synthetic methodology provides not only access to well-defined reactive miktoarm star polymers, but also allows for the engineering of polymeric micelles based on PeptoMiktoStars.

Directly visualizing individual polyorganophosphazenes and their single-chain complexes with proteins

Polyorganophosphazenes are water-soluble macromolecules with immunoadjuvant activity that self-assemble with proteins to enable biological functionality. Direct imaging by cryogenic electron microscopy uncovers the coil structure of those highly charged macromolecules. Here, we successfully visualize individual polymer chains within the vitrified state in the absence of additives for contrast enhancement which is attributed to the high mass contrast of the inorganic backbone. Upon assembly with proteins, multiple protein copies bind at the single polymer chain level resulting in structures reminiscent of compact spherical complexes or stiffened coils. The outcome depends on protein characteristics and cannot be deduced by commonly used characterization techniques, such as light scattering, thus revealing direct morphological insights crucial for understanding biological activity. Atomic force microscopy supports the morphology outcomes while advanced analytical techniques confirm protein-polymer binding. The chain visualization methodology provides tools for gaining insights into the processes of supramolecular assembly and mechanistic aspects of polymer-enabled vaccine delivery.

Hexylation Stabilises Twisted Backbone Configurations in the Prototypical Low-Bandgap Copolymer PCDTBT.

Conjugated donor-acceptor copolymers hold great potential as materials for high-performance organic photovoltaics, organic transistors and organic thermoelectric devices. Their low optical bandgap is achieved by alternation of donor and acceptor moieties along the polymer chain, leading to a pronounced charge-transfer character of electronic excitations. However, the influence of appended side chains and of chemical defects of the backbone on their photophysical and conformational properties remains largely unexplored on the level of individual chains. Here, we employ room temperature single-molecule photoluminescence spectroscopy on four compounds based on the prototypical copolymer PCDTBT with systematically changed chemical structure. Our results show that an increasing density of statistically added hexyl chains to the TBT comonomer distorts the molecular conformation, likely through the increase of average dihedral angles along the backbone. We find that, although the conformation becomes more twisted with high hexyl density, the side chains appear to stabilize the backbone in this twisted conformation. In addition, we demonstrate that homocoupling defects along the backbone barely influence the PL spectra of single chains, and thus intra-chain electronic properties.

Exploring hierarchy shift of travelers’ public transport dependence using an improved Apriori algorithm

ABSTRACT Special external environments will lead to significant changes in the use behavior and dependence degree of different PT travellers, but it is difficult to analyze the mechanism of the hierarchy shift of travelers’ public transportation (PT) dependence. Exploring travelers’ dependence on PT is conducive to understanding individuals’ travel choice behavior and optimizing PT operation organizations. Developing methods for analyzing the internal causal relationship between travelers’ dependence on PT and the key influencing factors under the special condition is an issue. Therefore, the individual travel chains are constructed by associating and matching the multisource PT big data and travel survey data. Thereafter, the K-means algorithm and an improved Apriori algorithm are developed to mine the frequent association rules of groups, and a framework of cross-hierarchy policy implications is derived based on the differences in association rules. Finally, the stated preference survey method is used to measure the effectiveness of the policies.

Design of resilient and viable sourcing strategies in intertwined circular supply networks

This study examines the effects of intertwining and circularity on the design of resilient and viable sourcing and recovery strategies in supply chains. We first construct a case study where the supply chains of three industries (i.e., automotive, healthcare, and electronics) frame an intertwined supply network (ISN). Through a discrete-event simulation model developed in anyLogistix, we examine the impact of disruptions in supply and demand on the performance of individual supply chains and the ISN as a whole. We test the performance of several sourcing strategies and their combinations. A special focus is directed toward shared reverse flows. The results show that disruption impact and recovery processes in the Circular ISN do not always follow conventional patterns known from the resilience of individual supply chains due to intertwining and circularity effects. We offer some managerial recommendations for the design of resilient sourcing strategies in the ISN context that are triangulated around collaborative sourcing practices, coordinated production planning, shared reverse flows, and visibility in inventory management.

Molecular insights into nanoplastics-peptides binding and their interactions with the lipid membrane

Micro- and nanoplastics have become a significant concern, due to their ubiquitous presence in the environment. These particles can be internalized by the human body through ingestion, inhalation, or dermal contact, and then they can interact with environmental or biological molecules, such as proteins, resulting in the formation of the protein corona. However, information on the role of protein corona in the human body is still missing. Coarse-grain models of the nanoplastics and pentapeptides were created and simulated at the microscale to study the role of protein corona. Additionally, a lipid bilayer coarse-grain model was reproduced to investigate the behavior of the coronated nanoplastics in proximity of a lipid bilayer. Hydrophobic and aromatic amino acids have a high tendency to create stable bonds with all nanoplastics. Moreover, polystyrene and polypropylene establish bonds with polar and charged amino acids. When the coronated nanoplastics are close to a lipid bilayer, different behaviors can be observed. Polyethylene creates a single polymeric chain, while polypropylene tends to break down into its single chains. Polystyrene can both separate into its individual chains and remain aggregated. The protein corona plays an important role when interacting with the nanoplastics and the lipid membrane. More studies are needed to validate the results and to enhance the complexity of the systems.

ДЕЛОВАЯ РЕПУТАЦИЯ СУВЕРЕННОЙ ТЕРРИТОРИИ В УСЛОВИЯх ПРИНЯТИЯ СОБСТВЕННых СТАНДАРТОВ УПРАВЛЕНИЯ

The article reflects the interconnection of the idea of the business reputation of a sovereign territory on the part of interested parties, based on their own management standards. The question of the interest of individuals in the process of establishing the sovereignty of the territory in which they live is being studied. The role of corporate social responsibility in shaping the business reputation of organizations is determined. The place of individuals in the process of self-determination of the state is assessed. The concept of brand citizenship is considered. The basis of the independence of the object of study within the framework of its self-sufficiency and individuality is seen. The objects of study are the social component of social relations associated with the elements of the scalar chain of control, namely organizations, industries, sovereign territories and individuals. A sociological study of the phenomenon that determines the relationship of business reputation with management standards and their belonging to the territory in which they operate is being carried out. The article proposes to use the unconscious influence of individuals on the process of establishing the business reputation of a sovereign territory through a tripartite interaction between government, business and society.

Atomistic insights into the mechanical properties of cross-linked Poly(N-isopropylacrylamide) hydrogel

Poly(N-isopropylacrylamide) (PNIPAM) is a highly versatile thermo-responsive hydrogel with immense potential for applications in biomedicine and tissue engineering. While PNIPAM has been extensively researched, there remains a significant gap in understanding its mechanical behavior at the atomistic scale. To address this challenge, this study employs molecular dynamics (MD) simulations to delve into the mechanical response of cross-linked PNIPAM hydrogels. The uniqueness of this research lies in our emphasis on providing atomic-level insights into the influence of chemical cross-linking and physical entanglements, as well as quantifying their effects during the application of strain. This represents a novel contribution to the study of hydrogels. MD simulations enable us to scrutinize the behavior of individual polymer chains and their intricate interactions in unprecedented detail, shedding light on microscale phenomena that are often inaccessible through experiments alone. To tackle the complexities associated with atomistic simulations of cross-linked hydrogels, we introduce a dynamic cross-linking algorithm. This innovative approach incorporates a nonreactive force field to construct realistic three-dimensional hydrogel microstructures, employing a stepwise bond formation strategy. Our findings underscore the remarkable impact of increasing the Degree of Cross-linking (DoC) and/or the Degree of Polymerization (DoP) on enhancing the robustness and elastic modulus of PNIPAM hydrogels. Additionally, we uncover the stochastic nature of chemical cross-linking, leading to the formation of anisotropic super-fragments when DoC exceeds a critical threshold. Furthermore, this research highlights the pivotal role of low strain rates on the order of 106 s−1 in accurately modeling the mechanical properties of hydrogels using MD simulations. This approach enables us to obtain meaningful quantitative mechanical properties that align with experimental results reported in the existing literature. In summary, this paper offers an unprecedented level of insight into the intricate interplay of chemical cross-linking and physical entanglements, providing a foundation for future research in this domain.

Predictive value of individual serum neurofilament light chain levels in short-term disease activity in relapsing multiple sclerosis.

The assessment of serum neurofilament light chain (sNFL) has emerged as a diagnostic and prognostic tool in monitoring multiple sclerosis (MS). However, the application of periodic measurement in daily practice remains unclear. To evaluate the predictive value of individual sNFL levels in determining disease activity in patients with relapsing MS (RMS). In this two-year prospective study, 129 RMS patients underwent quarterly sNFL assessments and annual MRI scans. The study analyzed the correlation between individual NFL levels and past, current, and future disease activity. Group-level Z-scores were employed as a comparative measure. Among the 37 participants, a total of 61 episodes of disease activity were observed. sNFL levels proved valuable in distinct ways; they were confirmatory of previous and current clinical and/or radiological activity and demonstrated a high negative predictive value for future 90 days activity. Interestingly, Z-scores marginally outperformed sNFL levels in terms of predictive accuracy, indicating the potential for alternative approaches in disease activity assessment. In our cohort, sNFL cut-offs of 10.8 pg./mL (sensitivity 27%, specificity 90%) and 14.3 pg./mL (sensitivity 15%, specificity 95%) correctly identified 7 and 4 out of 26 cases of radiological activity within 90 days, respectively, with 14 and 15% false negatives. When using lower cut-off values, individuals with sNFL levels below 5 pg/mL (with a sensitivity of 92%, specificity of 25%, and negative predictive value of 94%) were less likely to experience radiological activity within the next 3 months. Individual sNFL levels may potentially confirm prior or current disease activity and predict short-term future radiological activity in RMS. These findings underscore its periodic measurement as a valuable tool in RMS management and decision-making, enhancing the precision of clinical evaluation in routine practice.

Small-angle neutron scattering from cellulose solutions in phosphoric acid at different water content

Cellulose from biomass is an abundant and renewable alternative source for chemicals and fuels, yet its utilization by chemical or biological process requires pre-treatment in order to release the macromolecules from their tightly packed crystal structure. Phosphoric acid (PA) has been known for many years to be an efficient solvent for crystalline cellulose. It is also established that a certain quantity of water content in PA is required for efficient pretreatment. This study uses small-angle neutron scattering (SANS) measurements to evaluate cellulose dissolution in deuterated phosphoric acid (dPA), at different wt% dPA between 78 and 97 % (different D2O content). The SANS method is useful for this purpose due to the availability of deuterated dPA, its contrast in scattering length density towards cellulose, and its low incoherent scattering cross-section. The results indicate that most of the cellulose in 2 wt% solution is dissolved in PA as individual chains, at acid content of 81–94 wt% PA. Structural differences of the dissolved cellulose in PA of the various water compositions in this range are insignificant. At 78 % dPA the cellulose crystal still seem to be disrupted, yet the structure can be modeled as mass-surface fractals of small fibrils with irregular surface, possibly due to dissolved chain segments, which are aggregated as mass fractals of rods. At 97 % dPA evidence for a small content of undissolved fibrils is noted.

Abstract A049: Epithelial to mesenchymal transition confers sensitivity to cytotoxic agent Ophiobolin A via alterations in mitochondrial function and metabolic pathways

Abstract Triple negative breast cancer (TNBC) is characterized by its high metastatic potential, resistance to therapeutics and elevated degree of disease reoccurrence. In patients with TNBC, metastasis occurs in approximately half of all cases and is tightly correlated with poor overall survival, made worse by limited therapeutic options. Metastatic events are hypothesized to be facilitated by the epithelial to mesenchymal transition (EMT), gaining enhanced self-renewal, migration, invasion and multidrug resistant capabilities. Thus, targeting these cells remains a primary therapeutic goal, despite significant difficulty. Previous attempts in pursuing these cells through cytotoxic chemotherapeutics or targeted agents has largely failed to significantly improve patient outcomes. However, the fungus-derived sesterterpenoid Ophiobolin A (OpA) has demonstrated nanomolar cytotoxic capabilities and a high therapeutic index, specific to EMT+cells in breast cancer. The properties conferring this sensitivity, and possible novel therapeutic target, though, remain unclear. As the drug-like small molecule presents a major therapeutic opportunity, the details of its mechanism of action must be determined. To this end, we generated mitochondrial cybrids and quantified activity in individual electron transport chain (ETC) complexes, and found OpA to act in a mitochondria-targeted manner. Expanding upon this, we designed an EMT based model of breast cancer and examined alterations in mitochondrial function and metabolic pathways. Targeted liquid chromatography-mass spectronomy of metabolites indicated significant variations in many of those involved in glycolysis, OXPHOS and glutaminolysis. Flow cytometry further revealed a significant decrease in membrane potential and increase in mitochondrial reactive oxygen species (ROS), indicating mitochondrial damage. Dynamic changes between OXPHOS and glycolysis were also detected via Seahorse Bioanalyzer. Transmission electron microscopy (TEM) images and fluorescent microscopy showed distinct alterations in mitochondrial morphology, spatial dynamics and network integrity. Finally, using targeted fluorescent staining, an increase in mitochondrial labile iron was uncovered. This work reveals novel metabolic variations in the context of EMT and exploitable therapeutic targets. Thus, based on these EMT-specific responses, we conclude that EMT imparts distinct alterations to mitochondrial function and metabolic pathways, conferring sensitivity to the cytotoxic effects of OpA. Citation Format: Haleigh Parker, Kayla Haberman, Alexander Kornienko, Antonio Evidente, Daniel Romo, Benny Kaipparettu, Joseph Taube. Epithelial to mesenchymal transition confers sensitivity to cytotoxic agent Ophiobolin A via alterations in mitochondrial function and metabolic pathways [abstract]. In: Proceedings of the AACR Special Conference in Cancer Research: Advances in Breast Cancer Research; 2023 Oct 19-22; San Diego, California. Philadelphia (PA): AACR; Cancer Res 2024;84(3 Suppl_1):Abstract nr A049.

Topological star junctions: Linear modes and solitons

We address continuous two-dimensional (2D) star-junctions formed by different numbers of Su–Schrieffer-Heeger (SSH) chains that have one common waveguide in the center of the junction. We show that by changing waveguide shifts in the dimers forming individual SSH chains, one can create a rich variety of modes in the center of the junction. Independently of the relation between non-equal bonds of the SSH chains, the in-gap modes localized in the center of the junction can be considered as topological, either representing extensions of the conventional topological edge stages or being modes induced by a defect at one of the SSH chain edges. Degeneracy of the eigenvalues and structure of the localized modes of fully 2D junctions depend on their symmetry and number of chains, and are different from their 1D counterparts obtained in the tight-binding approximation. In the presence of the focusing nonlinearity of the medium such states give rise to families of solitons with distinct stability properties depending on the number of chains in junction, waveguide shifts, and mode symmetry.

Paving the Way Towards Zero-Emission and Robust Inland Shipping

Several measures have been developed to prevent emissions from inland water transportation. However, it is challenging to weigh all the aspects to identify the pathway that will ultimately result in zero-emission inland shipping. A data-driven virtual representation of the inland shipping system can be used to evaluate zero-emission strategies, effectiveness of policies and technologies, and consequences of their implementation. This multi-level digital twin can realistically represent the system with all relevant components, which needs to be validated using real-world data. Subsequently, future scenarios can be imposed on the digital twin, and the proposed intervention measures can be applied, based on which their efficiency can be assessed together with the inland shipping sector. This study discusses the essential aspects of designing a digital twin for an IWT. Three aspects are considered essential: individual ships, logistics chains, and infrastructure. As these research topics span various scales, ranging from a single vessel to an entire infrastructure network, an agent-based approach is suitable for forming the basis of the digital twin. Consequently, potential interventions can be considered, ranging from the application of new technologies to individual vessels to policy measures implemented for an entire shipping corridor or various bunker infrastructure strategies in the network. Additionally, the impact of the implemented interventions can be evaluated at any desired scale, ranging from the individual ship level and its emissions to the network level and aggregated emissions in an entire area, or the impact on the logistics chain.