Additional file 1 of Risk factors and outcomes of postoperative stroke in surgical treatment for giant intracranial aneurysms

Additional file 1: Table Supplementary. Logistic regression analysis for postoperative strokes in clipping sub-group

Monte Carlo Simulations of SO₂, H₂S, and CO₂ Adsorption in Charged Single-Walled Carbon Nanotube Arrays

Carbon nanotubes (CNTs), as a gas adsorbent with electrical conductivity, are one of the most promising functional materials for electric swing adsorption. By using a grand-canonical Monte Carlo method, the adsorption and the orientation ordering of SO2, H2S, and CO2 in hexagonal arrays of charged and uncharged armchair single-walled carbon nanotubes (SWCNTs) of diameter ∼3 nm and different intertube distances were investigated at 303 K with the applied pressure up to their saturation vapor pressure. In the SWCNT model systems, each carbon atom carries an extra charge q between −0.04e and +0.04e. For the inner adsorption of SO2 molecules, it is found that the capacity of adsorption in positively charged SWCNTs is always larger than in neutral SWCNTs. In contrast, for negatively charged SWCNTs, their SO2 adsorption capacity is larger than that in neutral SWCNTs only at low pressures. For the inner adsorption of H2S molecules, a similar trend is found but with an opposite dependence on the sign of the CNT charges. In the case of CO2, however, positive CNT charging always enhances the adsorption, while negative CNT charging always suppresses it. By analyzing the isosteric heat of adsorption, molecular orientation, and CNT–adsorbate interactions, it is proven that the inner adsorption behavior of these polar or nonpolar molecules having different dipole moments in charged CNTs mainly depends on the cooperative effect of CNT–adsorbate interactions and the geometry of CNT space and the topology of the gas molecules. Furthermore, such a cooperative effect is believed to be universal and can also be used to understand the outer and unrestricted adsorptions of these molecules in charged CNTs

Unusual Isomers of Disilacyclopropenylidene (Si₂CH₂)

Nine electronic singlet state structures of Si2CH2 have been systematically investigated by high level theoretical methods. This research employed coupled cluster (CC) methods with single and double excitations (CCSD) and CCSD with perturbative triple excitations [CCSD(T)] using the correlation-consistent polarized valence cc-pVXZ/cc-pV(X+d)Z (X = D, T, and Q) basis sets. Full valence complete active space self-consistent-field (CASSCF) wave functions were used for the interpretation of geometries and physical properties. Among the nine singlet stationary points, six structures (1S−6S) are found to be minima, two structures (7S and 8S) are transition states, and one structure (9S) is a second-order saddle point. The existence of the two peculiar hydrogen bridged isomers, 1S (Si···H···Si) and 4S (agostic CH···Si) is established. Extensive focal point analyses are used to obtain complete basis set (CBS) limit energies. For the six lowest-lying singlet minima, after focal point analyses, the energy ordering and energy differences (in kcal mol−1, with the zero-point vibrational energy corrected values in parentheses) are predicted to be 1S [0.0 (0.0)] 3S [14.7 (14.5)] 4S [25.1 (25.3)] 5S [28.2 (26.0)] 6S [45.0 (45.4)] 2S [73.8 (72.0)]. Their relative energies are strikingly different from those for the isovalent parent C3H2 molecule. Geometries, dipole moments, harmonic vibrational frequencies, and associated infrared (IR) intensities are reported for all equilibrium structures

Molecular Light Switches for Calf Thymus DNA Based on Three Ru(II) Bipyridyl Complexes with Variations of Heteroatoms

The three Ru(II) complexes of [Ru(bpy)2(bipp)](ClO4)2 (1), [Ru(bpy)2(bopp)](ClO4)2 (2), and [Ru(bpy)2(btpp)](ClO4)2 (3) (where bpy = 2,2‘-bipyridine, bipp = 2-benzimidazoyl-pyrazino[2,3-f] [1,10]phenanthroline, bopp = 2-benzoxazolyl-pyrazino[2,3-f] [1,10]phenanthroline, and btpp = 2-benzthiazolyl-pyrazino[2,3-f] [1,10]phenanthroline) with variations in heteroatoms of NH (1), O(2), and S(3), have been synthesized and characterized. These complexes have been shown to act as promising calf thymus DNA intercalators and a new class of DNA light switches for the DNA, as evidenced by UV−visible and luminescence titrations, steady-state emission quenching by [Fe(CN)6]4-, DNA competitive binding with ethidium bromide, reverse salt titrations, viscosity measurements, and DNA melting experiments

Molecular Light Switches for Calf Thymus DNA Based on Three Ru(II) Bipyridyl Complexes with Variations of Heteroatoms

The three Ru(II) complexes of [Ru(bpy)2(bipp)](ClO4)2 (1), [Ru(bpy)2(bopp)](ClO4)2 (2), and [Ru(bpy)2(btpp)](ClO4)2 (3) (where bpy = 2,2‘-bipyridine, bipp = 2-benzimidazoyl-pyrazino[2,3-f] [1,10]phenanthroline, bopp = 2-benzoxazolyl-pyrazino[2,3-f] [1,10]phenanthroline, and btpp = 2-benzthiazolyl-pyrazino[2,3-f] [1,10]phenanthroline) with variations in heteroatoms of NH (1), O(2), and S(3), have been synthesized and characterized. These complexes have been shown to act as promising calf thymus DNA intercalators and a new class of DNA light switches for the DNA, as evidenced by UV−visible and luminescence titrations, steady-state emission quenching by [Fe(CN)6]4-, DNA competitive binding with ethidium bromide, reverse salt titrations, viscosity measurements, and DNA melting experiments

Table_1_Planktonic Tintinnid Community Structure Variations in Different Water Masses of the Arctic Basin.DOCX

Information on tintinnid community structure variations in different water masses in the Arctic Basin is scarce. During the summer of 2020, tintinnid diversity and vertical distribution were investigated in the Arctic Ocean. A total of 21 tintinnid species were found in five water masses and each water mass had a unique tintinnid community structure. In the Pacific Summer Water (PSW), Salpingella sp.1 occupied the top abundance proportion (61.8%) and originated from the North Pacific. In the Remnant Winter Water (RWW), Acanthostomella norvegica occupied the top abundance proportion (85.9%) and decreased northward. In the Mixed Layer Water, Pacific Winter Water, and Atlantic-origin Water, Ptychocylis urnula had the highest abundance proportion (67.1, 54.9, and 52.2%, respectively). The high abundance distribution area of Salpingella sp.1 and A. norvegica were separated by the boundary of the Beaufort Gyre and Transpolar Drift. The above species could be indicator species of each water masses. The highest abundance proportion of Salpingella sp.1 contributes 81.9% to the dominance of 12–16 μm lorica oral diameter in the PSW, which indicated that the preferred food items of tintinnid were also getting smaller. The occurrence of North Pacific tintinnid in the PSW might be due to the increasing Pacific Inflow Water. Further studies are needed to explore the lasting period of this species and whether it can establish a local population under rapid Arctic warming progress.</p

Arginine-Facilitated Isomerization: Radical-Induced Dissociation of Aliphatic Radical Cationic Glycylarginyl(iso)leucine Tripeptides

The gas phase fragmentations of aliphatic radical cationic glycylglycyl­(iso)­leucine tripeptides ([G•G­(L/I)]+), with well-defined initial locations of the radical centers at their N-terminal α-carbon atoms, are significantly different from those of their basic glycylarginyl­(iso)­leucine ([G•R­(L/I)]+) counterparts; the former lead predominantly to [b2 – H]•+ fragment ions, whereas the latter result in the formation of characteristic product ions via the losses of •CH­(CH3)2 from [G•RL]+ and •CH2CH3 from [G•RI]+ through Cβ–Cγ side-chain cleavages of the (iso)­leucine residues, making these two peptides distinguishable. The α-carbon-centered radical at the leucine residue is the key intermediate that triggers the subsequent Cβ–Cγ bond cleavage, as supported by the absence of •CH­(CH3)2 loss from the collision-induced dissociation of [G•RLα‑Me]+, a radical cation for which the α-hydrogen atom of the leucine residue had been substituted by a methyl group. Density functional theory calculations at the B3LYP 6-31++G­(d,p) level of theory supported the notion that the highly basic arginine residue could not only increase the energy barriers against charge-induced dissociation pathways but also decrease the energy barriers against hydrogen atom transfers in the GR­(L/I) radical cations by ∼10 kcal mol–1, thereby allowing the intermediate precursors containing α- and γ-carbon-centered radicals at the (iso)­leucine residues to be formed more readily prior to promoting subsequent Cβ–Cγ and Cα–Cβ bond cleavages. The hydrogen atom transfer barriers for the α- and γ-carbon-centered GR­(L/I) radical cations (roughly in the range 29–34 kcal mol–1) are comparable with those of the competitive side-chain cleavage processes. The transition structures for the elimination of •CH­(CH3)2 and •CH2CH3 from the (iso)­leucine side chains possess similar structures, but slightly different dissociation barriers of 31.9 and 34.0 kcal mol–1, respectively; the energy barriers for the elimination of the alkenes CH2CH­(CH3)2 and CH3CHCHCH3 through Cα–Cβ bond cleavages of γ-carbon-centered radicals at the (iso)­leucine side chains are 29.1 and 32.8 kcal mol–1, respectively

Study of 320-Slice Dynamic Volume CT Perfusion in Different Pathologic Types of Kidney Tumor: Preliminary Results

<div><p>Objective</p><p>To investigate microcirculatory differences between pathologic types of kidney tumor using 320-slice dynamic volume CT perfusion.</p><p>Methods</p><p>Perfusion imaging with 320-slice dynamic volume CT was prospectively performed in 85 patients with pathologically proven clear cell renal cell carcinoma (RCC) (<i>n</i> = 66), papillary RCC (<i>n</i> = 7), chromophobe RCC (<i>n</i> = 5), angiomyolipoma (AML) with minimal fat (<i>n</i> = 7), or RCC (<i>n</i> = 78). Equivalent blood volume (Equiv BV), permeability surface-area product (PS; clearance/unit volume = permeability), and blood flow (BF) of tumor and normal renal cortex were measured and analyzed. Effective radiation dose was calculated.</p><p>Results</p><p>There was a significant difference in all three parameters between tumor and normal renal cortex (<i>P</i><0.001). Equiv BV was significantly different between RCC and AML with minimal fat (<i>P</i> = 0.038) and between clear cell RCC and AML with minimal fat (<i>P</i><0.001). Mean Equiv BV and BF were significantly higher in clear cell RCC than in papillary RCC (<i>P</i><0.001 for both) and mean Equiv BV was higher in clear cell RCC than in chromophobe RCC (<i>P</i><0.001). The effective radiation dose of the CT perfusion protocol was 18.5 mSv.</p><p>Conclusion</p><p>Perfusion imaging using 320-slice dynamic volume CT can be used to evaluate hemodynamic features of the whole kidney and kidney tumors, which may be useful in the differential diagnosis of these four pathologic types of kidney tumor.</p></div

Comparison among the four different pathologic types of tumor by the Nemenyi test.

<p>Comparison among the four different pathologic types of tumor by the Nemenyi test.</p

Comparison among the four different pathologic types of tumor by using ROC analysis.

<p>Comparison among the four different pathologic types of tumor by using ROC analysis.</p