Filtyp
We have developed a method to dock a transition-state structure into the active site of an enzyme. Such an approach is more discriminative than standard docking when looking for substrates of an enzyme, because a transition state has more sterical restrictions than a nonreactive state. We use an accurate and tailored force field for the transition-state for the hydroxylation reaction in cytochrome
Trade-offs exist among the multiple ecosystem services (ES) generated by forests. Generally, wood production conflicts with the provisioning of public-good ES such as the storage of carbon, nutrient retention and conservation of biodiversity. Recognizing that forests generate both private- and public-good ES implies that forestry should be optimized to maximize the contribution of forests to socie
We study the impact of stellar feedback in shaping the density and velocity structure of neutral hydrogen (H I) in disc galaxies. For our analysis, we carry out ~4.6 pc resolution N-body+adaptive mesh refinement hydrodynamic simulations of isolated galaxies, set up to mimic a Milky Way and a Large and Small Magellanic Cloud. We quantify the density and velocity structure of the interstellar medium
Recent outlooks suggest a long-term relevance of internal combustion engines for both power generation and transportation. Nonetheless, stringent pollutant reduction requirements combined with new CO2 mandates draws a challenging scenario, requiring intensive research and development activities to develop and optimize combustion modes to fulfill these requirements. Among the recent advancements, t
2D Ruddlesden–Popper (RP) perovskite solar cells have manifested superior operation durability yet inferior charge transport compared to their 3D counterparts. Integrating 3D phases with 2D RP perovskites presents a compromise to maintain respective advantages of both components. Here, the spontaneous generation of 3D phases embedded in 2D
To keep global warming within 1.5 °C of pre-industrial levels, there needs to be a substantial decline in the use of coal power by 20301,2 and in most scenarios, complete cessation by 2050. The members of the Powering Past Coal Alliance (PPCA), launched in 2017 at the UNFCCC Conference of the Parties, are committed to “phasing out existing unabated coal power generation and a moratorium on new coa
Here, we report on large-eddy simulation (LES) of supersonic flow, mixing, self-ignition, and combustion in a model scramjet combustor. The combustor has been experimentally investigated at DLR, German Aerospace Center Lampoldshausen and consists of a one-sided divergent channel with a wedge-shaped flame-holder: at the base of which, hydrogen is injected. This combustor has been extensively studie
5-Hydroxymethylfurfural (HMF) is a versatile bio-based platform chemical that can substitute fossil-derived intermediates in polymers, solvents, and fuels, thereby contributing to a fossil-free chemical industry. While first-generation feedstocks such as high-fructose corn syrup have been widely studied, their use raises concerns about competition with food supply. In contrast, second-generation r
Under conservative assumptions about the Galaxy, the derived velocity of the Smith Cloud indicates that it will have undergone at least one passage of the Galactic disc. Using hydrodynamicsimulations, we examine the present-day structure of the Smith Cloud and find that a dark matter supported cloud is able to reproduce the observed present-day neutral hydrogen mass, column density distribution an
In situ structural and chemical state characterization of Rh/CeO 2 and Ni/CeO 2 catalysts during atmospheric pre
Replacing fossil jet fuel with biojet fuel is an important step towards reducing greenhouse gas (GHG) emissions from aviation. To this end, Sweden has adopted a GHG mandate on jet fuel, complementing those on petrol and diesel. The GHG mandate on jet fuel requires a gradual reduction in the fuel’s GHG emissions to up to 27% by 2030. This paper estimates the potential production of biojet fuel in S
Sulfite oxidase is a mononuclear molybdenum enzyme that oxidises sulfite to sulfate in many organisms, including man. Three different reaction mechanisms have been suggested, based on experimental and computational studies. Here, we study all three with combined quantum mechanical (QM) and molecular mechanical (QM/MM) methods, including calculations with large basis sets, very large QM regions (80
Schlieren imaging has been established as a reliable optical measurement technique for flame visualizations and retrieval of laminar burning velocity information. However, it is off limited capability and adaptability due to the optical configuration of a conventional Schlieren setup. In this regard, background oriented Schlieren (BOS) provides a unique opportunity to quantitatively characterize d
We reconstruct Quantum Mechanics in a way that harmonizes with classical mechanics and electromagnetism, free from mysteries or paradoxes such as the collapse of the wave function or Schrödinger’s cat. The construction is inspired by de Broglie’s and Schrödinger’s wave mechanics, while the unifying principle is Hamilton’s principle of least action, which separates natural laws from particular circ
Galectin-3 is involved in multiple pathways of many diseases, including cancer, fibrosis, and diabetes, and it is a validated pharmaceutical target for the development of novel therapeutic agents to address unmet medical needs. Novel 1,2-thiodisaccharides with a C-glycosylic functionality were synthesized by the photoinitiated thiol-ene click reaction of O-peracylated 1-C-substituted glycals and
Popular Abstract in Swedish Globala klimatförändringar, nationell säkerhet och ekonomisk stabilitet är alla starka drivkrafter för utveckling av nya drivmedel. Två intressanta alternativ är vätgas och metangas producerade från förnyelsebara råvaror. Detta kan göras i biologiska processer där bakterier omvandlar socker till vätgas eller metangas. Dessa processer måste dock utvecklas och förbättras A great deal of research is being carried out on the biological production of hydrogen and methane. However, little effort has been devoted to studying the technical and economic feasibility of these processes. The main objective of the work presented in this thesis was to perform techno-economic analyses to improve our understanding of the processes by identifying the bottlenecks, and to provide
Alberta’s energy sector provides a reliable supply of energy and contributes to the economy of Alberta. In addition to these positive aspects, there are concerns about the environmental, economic and social performance of the energy sector. The purpose of this thesis is to critically examine the production side of Alberta’s energy sector and offer constructive ideas about how the sector could be b
Novel Sm2O3−NiO composite was prepared as the functional electrolyte for the first time. The total electrical conductivity of Sm2O3−NiO is 0.38 S cm−1 in H2/air condition at 550 °C. High performance, e.g. 718 mW cm−2, was achieved using Sm2O3−NiO composite as an electrolyte of solid oxide fuel cells operated at 550 °C. The electrical properties and electrochemical performance are strongly depended
