Search results for "chemistry [Peptide Fragments]"
showing 10 items of 2849 documents
Influence of the Screw Positioning on the Stability of Locking Plate for Proximal Tibial Fractures: A Numerical Approach
2020
Tibial fractures are common injuries in people. The proper treatment of these fractures is important in order to recover complete mobility. The aim of this work was to investigate if screw positioning in plates for proximal tibial fractures can affect the stability of the system, and if it can consequently influence the patient healing time. In fact, a more stable construct could allow the reduction of the non-weight-bearing period and consequently speed up the healing process. For that purpose, virtual models of fractured bone/plate assemblies were created, and numerical simulations were performed to evaluate the reaction forces and the maximum value of the contact pressure at the screw/bo…
Tetragonal tungsten bronzes Nb8−xW9+xO47−δ: optimization strategies and transport properties of a new n-type thermoelectric oxide
2015
Engineering of nanoscaled structures may help controlling the electrical and thermal transport in solids, in particular for thermoelectric applications that require the combination of low thermal conductivity and low electrical resistivity. The tetragonal tungsten bronzes Nb8−xW9+xO47 (TTB) allow a continuous variation of the charge carrier concentration while fulfilling at the same time the concept of a “phonon-glass electron-crystal” through a layered nanostructure defined by intrinsic crystallographic shear planes. The thermoelectric properties of the tetragonal tungsten bronzes Nb8−xW9+xO47−δ (0 < x < 2) were studied in the temperature range from 373 to 973 K. Structural defects and the…
Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products.
2004
The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-polarity natural products singularly containing 10–20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations and in the following single-point 13C GIAO calculations of the NMR chemical shifts. The geometries of the involved species were optimized at the PM3, HF, B3LYP and mPW1PW91 levels whereas the 13C NMR parameters were determined at the HF, B3LYP and mPW1PW91 levels. Different combinations of basis sets were also tested. The consistency and efficiency of the considered combinations of geometry optimi…
A critical re-examination of the academic literature on venture capital networks
2020
This paper proposes a critical re-examination of the recent trends of the literature on venture capital networks. This brief review thoroughly scrutinises three papers that are representative of the recent academic literature in this field of study. I identify their points of strength and limitations, in order to pave the way for future research. This paper shows that the study of network weak and informal ties and the role of risk management strategies are promising areas for pushing the frontiers of research on venture capital networks. Extending our knowledge on this topic is crucial to understand the best strategic decisions venture capital firms should take, as parts of an inter-organi…
Performance Evaluation for a Sustainable Supply Chain Management System in the Automotive Industry Using Artificial Intelligence
2020
Increasing the sustainability of a system can be achieved by evaluating the system, identifying the issues and their root cause and solving them. Performance evaluation translates into key performance indicators (KPIs) with a high impact on increasing overall efficacy and efficiency. As the pool of KPIs has increased over time in the context of evaluating the supply chain management (SCM) system&rsquo
Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes
2018
Ab initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced and ten new ones were found together with some transition states. All complexes show blue shift in Xe&ndash
Generalized Noise Study of Solid-State Nanopores at Low Frequencies.
2017
Nanopore technology has been extensively investigated for analysis of biomolecules, and a success story in this field concerns DNA sequencing using a nanopore chip featuring an array of hundreds of biological nanopores (BioNs). Solid-state nanopores (SSNs) have been explored to attain longer lifetime and higher integration density than what BioNs can offer, but SSNs are generally considered to generate higher noise whose origin remains to be confirmed. Here, we systematically study low-frequency (including thermal and flicker) noise characteristics of SSNs measuring 7 to 200 nm in diameter drilled through a 20-nm-thick SiNx membrane by focused ion milling. Both bulk and surface ionic curren…
Recent progress in metal-organic frameworks (MOFs) for CO2 capture at different pressures
2022
Global climate change ensued by the rise in atmospheric CO2 levels is one of the greatest challenges our planet is facing today. This worldwide distress demands technologies that can contribute to our society toward “negative carbon emissions”. Carbon capture and storage (CCS) technologies are in in important role for capturing CO2 from existing emission sources, such as industrial and energy production point sources, before new more prominent modifications to the energy infrastructure can be implemented. Recently, alongside point source capture, direct air capture (DAC) processes have emerged as highly sought-after technologies that are able to capture CO2 from the ambient air. Alongside t…
A novel intrinsically disordered outer membrane lipoprotein ofAggregatibacter actinomycetemcomitansbinds various cytokines and plays a role in biofil…
2017
Intrinsically disordered proteins (IDPs) do not have a well-defined and stable 3-dimensional fold. Some IDPs can function as either transient or permanent binders of other proteins and may interact with an array of ligands by adopting different conformations. A novel outer membrane lipoprotein, bacterial interleukin receptor I (BilRI) of the opportunistic oral pathogen Aggregatibacter actinomycetemcomitans binds a key gatekeeper proinflammatory cytokine interleukin (IL)-1b. Because the amino acid sequence of the novel lipoprotein resembles that of fibrinogen binder A of Haemophilus ducreyi, BilRI could have the potential to bind other proteins, such as host matrix proteins. However, from th…
Natural Halogen Emissions to the Atmosphere: Sources, Flux, and Environmental Impact
2022
Understanding the atmospheric geochemical cycle of both natural and anthropogenic halogens is important because of the detrimental effect halogens have on the environment, notably on tropospheric and stratospheric ozone. Oceans are the primary natural source for atmospheric Cl, F, Br, and I, but anthropogenic emissions are still important, especially for Cl. While emissions of human-made halocarbons (e.g., chlorofluorocarbons or CFCs) are expected to continue to decrease allowing progressive stratospheric ozone recovery, volcanic activity (e.g., clusters of mid-scale explosive eruptions or large-scale explosive eruptions) might disturb this recovery over the next decades. This review provid…