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We construct a coarse-grained, structure-based, low-resolution, 6-bead flexible model of bovine serum albumin (BSA, PDB: 4F5S), which is a popular example of a globular protein in biophysical research. The model is obtained via direct Boltzmann inversion using all-atom simulations of a single molecule, and its particular form is selected from a large pool of 6-bead coarse-grained models using two
During the localization process in wireless networks, risks such as Sybil attacks and nodes’ location privacy leakage can exist due to the open and shared nature of wireless networks. However, it is challenging to obtain accurate location for sensor nodes while preserving the privacy of observer nodes who assist in sensor node localization while in the presence of Sybil attacks. Therefore, in this
Despite the ubiquity of the Gaussian process regression model, few theoretical results are available that account for the fact that parameters of the covariance kernel typically need to be estimated from the data set. This article provides one of the first theoretical analyses in the context of Gaussian process regression with a noiseless data set. Specifically, we consider the scenario where the
This paper considers approximate smoothing for discretely observed non-linear stochastic differential equations. The problem is tackled by developing methods for linearising stochastic differential equations with respect to an arbitrary Gaussian process. Two methods are developed based on (1) taking the limit of statistical linear regression of the discretised process and (2) minimising an upper b
Ecologists are now widely utilising video data to quantify the behaviours and interactions of animals in the wild. This process can be facilitated by collecting videos in stereo, which can provide information about animals' positions, movements and behaviours in three-dimensions (3D). However, there are no published designs that can collect underwater 3D stereo data at high spatial and temporal re
In this work, we introduce P3HT (poly(3-hexylthiophene-2,5-diyl)) as an efficient hole transport material (HTM) for lead-free Cs3Sb2I9perovskite-inspired solar cells. The P3HT doubles the power conversion efficiency (PCE) of the solar cells (PCE = 2.5% for the champion device) by improving all of the figures of merit: the fill factor, open-circuit voltage, and the short-circuit current. The maximu
To date, the most efficient perovskite solar cells (PSCs) require hole-transporting materials (HTMs) that are doped with hygroscopic additives to improve their performance. Unfortunately, such dopants negatively impact the overall PSCs stability and add cost and complexity to the device fabrication. Hence, there is a need to investigate new strategies to boost the typically modest performance of d
Solution and solution-deposited thin films of the discotic liquid crystalline electron acceptor–donor–acceptor (A-D-A) p-type organic semiconductor FHBC(TDPP)2, synthesized by coupling thienyl substituted diketopyrrolopyrrole (TDPP) onto a fluorenyl substituted hexa-peri-hexabenzocoronene (FHBC) core, are examined by ultrafast and nanosecond transient absorption spectroscopy, and time-resolved pho
Post-menopausal women frequently exhibit low bone mineral density, and therefore, evidence-based exercises that induce osteogenic loading and prevent osteoporosis are often essential. The purpose of this study was to investigate the loading intensity of 3 different jumping exercises in post-menopausal women. Fourteen post-menopausal women participated in this study and completed a series of counte
Eccentric exercises are commonly used as a treatment for various muscle and tendon injuries. During complex motions such as the forward lunge, however, it is not always clear which muscles may be contracting eccentrically and at what time. Because this exercise is used during rehabilitation, the purpose of this investigation was to determine what type of contractions take place during two differen
This thesis deals with local government bodies, especially municipalities, as parties to contracts. It primarily focuses on general problems relating to the competence of a municipality to enter into contracts, and the subsequent legal effects, in light ofthe principles and rules ofpublic and private law. When analysing a contract to which a governmental body is a party, it is necessary to conside
OBJECTIVE: Salt-inducible kinase 2 (SIK2) is abundantly expressed in adipocytes and downregulated in adipose tissue from individuals with obesity or insulin resistance. The main aims of this work were to investigate the involvement of SIKs in the regulation of glucose uptake in primary mature human adipocytes and to identify mechanisms underlying this regulation.METHODS: Primary mature adipocytes
Flavin-dependent halogenases regioselectively introduce halide substituents into electron-rich substrates under mild reaction conditions. For the enzyme Xcc4156 from Xanthomonas campestris, the structure of a complex with the cofactor flavin adenine dinucleotide (FAD) and a bromide ion would be of particular interest as this enzyme exclusively brominates model substrates in vitro. Apo Xcc4156 crys
Meeting the goals set out in the Paris Agreement will require rapid and deep reductions of greenhouse gas emissions (GHG) across all sectors of the global economy. Like all major societal transformations, this climate transition will impact both social and technical aspects of society and, depending on how it evolves, will reallocate social and economic benefits and costs differently. Recognising
Current climate models and observations indicate that atmospheric circulation is being affected by global climate change. To assess how these changes may affect nocturnally migrating bird populations, we need to determine how current patterns of wind assistance at migration altitudes will be enhanced or reduced under future atmospheric conditions. Here, we use information compiled from 143 weather
The combination of digital breast tomosynthesis (DBT) with other imaging modalities has been investigated in order to improve the detection and diagnosis of breast cancer. Mechanical Imaging (MI) measures the stress over the surface of the compressed breast, using a pressure sensor, during radiographic examination and its response has shown a correlation with the presence of malignant lesions. Thu
We consider partitioned time integration for heterogeneous coupled heat equations. First and second order multirate, as well as time-adaptive Dirichlet-Neumann Waveform relaxation (DNWR) methods are derived. In 1D and for implicit Euler time integration, we analytically determine optimal relaxation parameters for the fully discrete scheme. We test the robustness of the relaxation parameters on the
