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The radius of III-V nanowires is known to have an effect on the resulting crystal structure during particle-assisted growth; however, the causes behind this effect remain under debate. In this work, we use stochastic simulations of nanowire growth to evaluate how the radius (R) affects the growth dynamics and how this in turn affects the crystal structure selection. This is due to the geometry of
Central Asia is an increasingly important strategic geopolitical region. During the latest decades, the region has often been identified as close to potential conflict regarding water usage. This includes the sharing of water from the Syr Darya and the Amu Darya in the Aral Sea Basin. The Aral Sea disaster has exposed a complex picture of water needs and potential political conflict. Rapid populat
DNA mutation-induced activation of RAS-BRAF-MEK-ERK signaling associated with intermittent or chronic ultraviolet (UV) irradiation cannot exclusively explain the excessive increase of malignant melanoma (MM) incidence since the 1950s. Malignant conversion of a melanocyte to an MM cell and metastatic MM is associated with a steady increase in microRNA-21 (miR-21). At the epigenetic level, miR-21 in
Aim: Double-blind placebo-controlled intervention using glutamic acid decarboxylase (GAD)-alum, vitamin D and Ibuprofen in recent onset Type I diabetes (T1D). Methods: 64 patients (T1D since <4 months, age 10-17.99, fasting sC-peptide ≥0.12 nmol/l, GADA-positive) were randomized into Day(D) 1-90 400 mg/day Ibuprofen, D1-450 vitamin D 2000 IU/day, D15, 45 sc. 20 μg GAD-alum; as A but placebo instea
We have performed quantum mechanics (QM), molecular mechanics (MM) and hybrid QM/MM calculations to study the stereospecific proton exchange of glutathiohydroxyacetone (HOC-SG) by glyoxalase I (GlxI). We did the QM/MM calculations with a large QM system (246 atoms) to investigate the proton-exchange mechanism. Moreover, single-point big-QM energies with 1303 atoms in the big QM system and 22,412 a
Glyoxalase I (GlxI) is a member of the glyoxalasesystem, which is important in cell detoxification and convertshemithioacetals of methylglyoxal (a cytotoxic byproduct of sugarmetabolism that may react with DNA or proteins and introducenucleic acid strand breaks, elevated mutation frequencies, andstructural or functional changes of the proteins) and glutathioneinto D-lactate. GlxI accepts both the
The function of proteins is influenced not only by the atomic structure but also by the detailed structure of the solvent surrounding it. Computational studies of protein structure also critically depend on the water structure around the protein. Herein we compare the water structure obtained from molecular dynamics (MD) simulations of galectin-3 in complex with two ligands to crystallographic wat
Nitrogenase is the only enzyme that can cleave the strong triple bond inN2. The active site contains a complicated MoFe7S9C cluster. It is believed that itneeds to accept four protons and electrons, forming the E4 state, before it can bind N2.However, there is no consensus on the atomic structure of the E4 state. Experimentalstudies indicate that it should contain two hydride ions bridging two pai
We have investigated the implications of the recent crystallographic findings that the m2-bridging S2B sulfide ligand may reversibly dissociate from the active-site FeMo cluster of nitrogenase. We show with combined quantum mechanical and molecular mechanical (QM/MM) calculations that once S2B has dis- sociated, N2 may bind in that position and can be protonated to two NH3 groups by thermodynamica
Polymer electrolyte fuel cells (PEFCs) have shown a great potential to be used in several applications, e.g., portable, mobile and stationary systems. Each of the mentioned applications demands from PEFCs different operating conditions to perform in the best possible manner. Knowing in detail the behavior of their internal components will help to improve the mechanical and thermal properties of th
Today, just as in the early days of flying, much emphasis is put on the pilot student’s flight training before flying a real commercial aircraft. In the early stages of a pilot student’s education, they must, for example, learn different operating procedures known as flow patterns using very basic tools, such as exhaustive manuals and a so-called paper tiger. In this paper, we present a first desi
BACKGROUND & AIMS: Although colorectal cancer (CRC) screening guidelines acknowledge the need for earlier screening for high-risk individuals, such as those with family history of CRC, there is limited information on how many years earlier these high-risk individuals should be screened; current practice is based on weak evidence. We aimed to provide risk-adapted recommendations on the starting
BACKGROUND: The question of whether having a family history of prostatic borderline or in situ neoplasia (PBISN) is associated with an increased risk of invasive prostate cancer (PCa) or death from PCa remains unanswered. The objective of the current study was to provide an evidence-based risk estimation for the relatives of patients with PBISN.METHODS: Nationwide Swedish family cancer data sets w
Globally, agrifoodsystems are in constant evolution. In such a context, agronomists have the critical task to act as change agents, enabling agricultural innovation and facilitating the transition towards sustainability. Hence, agronomists should develop a new professional mindset that goes beyond the prescribed roles and fixed duties of a bounded professional. However, it is questionable whether
