Search results for "stereo"
showing 10 items of 6147 documents
Primary optic nerve sheath meningioma
2007
BACKGROUND. Radiotherapy (RT) has occasionally been practiced in the treatment of optic nerve sheath meningioma (ONSM). Recently, stereotactic fractionated RT (SFRT) has been introduced as a tool with better precision for RT delivery. A comprehensive review was undertaken to provide more insight into this matter. METHODS. A literature search was performed to identify reports dealing with both clinical aspects (diagnosis) and treatment in ONSM, focusing on RT in primary (p)ONSM. In particular, major emphasis was placed on the role of SFRT in pONSM. RESULTS. SFRT was capable of achieving excellent local tumor control, with improved/stable functional capacity in ≥80%, accompanied with very low…
Theoretical Study of Primary Reaction of Pseudozyma antarctica Lipase B as the Starting Point To Understand Its Promiscuity
2014
Pseudozyma antarctica lipase B (PALB) is a serine hydrolase that catalyzes the hydrolysis of carboxylic acid esters in aqueous medium but it has also shown catalytic activity for a plethora of reactions. This promiscuous activity has found widespread applications. In the present paper, the primary reaction of PALB, its native hydrolytic activity, has been studied using hybrid quantum mechanical/molecular mechanical (QM/MM) potentials. Free energy surfaces, obtained from QM/MM Molecular Dynamics (MD) simulations, show that the reaction takes place by means of a multi-step mechanism where the first step, the activation of the carbonyl group of the substrate and the nucleophilic attack of Ser1…
Hyperspectral UAV-Imagery and photogrammetric canopy height model in estimating forest stand variables
2017
Remote sensing using unmanned aerial vehicle (UAV) -borne sensors is currently a highly interesting approach for the estimation of forest characteristics. 3D remote sensing data from airborne laser scanning or digital stereo photogrammetry enable highly accurate estimation of forest variables related to the volume of growing stock and dimension of the trees, whereas recognition of tree species dominance and proportion of different tree species has been a major complication in remote sensing-based estimation of stand variables. In this study the use of UAV-borne hyperspectral imagery was examined in combination with a high-resolution photogrammetric canopy height model in estimating forest v…
Novel examples of the N-methyl effect on cyclisations of N-Boc derivatives of amino alcohols. A theoretical study
2004
New examples of the N-methyl effect on the cyclisation of N-tert-butoxycarbonyl derivatives of amino alcohols are reported. Ab initio studies for the displacement step with formation of the five-membered heterocycle indicate that the increase of the nucleophile character of the carbonyl oxygen of the carbamate group with the N-methyl substitution is responsible for the acceleration of the cyclisation step.
Substituent effect of nitro group on aromaticity of carbazole rings
2014
The molecular geometries of carbazole and its 17 nitro derivatives were optimized at the B3LYP/6-311++G(2d,2p) level of theory. The harmonic oscillator model of aromaticity and nucleus-independent chemical shift descriptors of π-electron delocalization were calculated to estimate the aromaticity of the carbazole five- and six-membered rings. The biggest changes in the value of both descriptors were observed for the pyrrole ring. The nitro group attached to 3 and/or 6 positions of the carbazole ring system exerts only a slight influence on the benzene ring aromaticity.
QM/MM Determination of Kinetic Isotope Effects for COMT-Catalyzed Methyl Transfer Does Not Support Compression Hypothesis
2004
Secondary alpha-D3 kinetic isotope effects calculated by the hybrid AM1/TIP3P/CHARMM method for the reaction of S-adenosylmethionine with catecholate anion in aqueous solution and catalyzed by rat liver catechol O-methyltransferase at 298 K are 0.94 and 0.85, respectively, in good accord with experiment. The large inverse effect for the enzymatic reaction is not due to compression but arises from significant increases in the stretching and bending force constants involving the isotopically substituted atoms of the transferring methyl group as between the reactant complex and the transition structure, larger than for the reaction in water.
1H, 13C and 15N NMR spectral characterization of twenty-seven 1,2-diaryl-(4E)-arylidene-2-imidazolin-5-ones.
2006
1H, 13C and 15N NMR chemical shifts and couplings nJ(H,C) in DMSO-d6 at 30 °C have been determined for 1,2-diaryl-(4E)-arylidene-2-imidazolin-5-one derivatives 1–27. Their chemical shift assignments are based on PFG DQF 1H,1H COSY, PFG 1H,13C HMQC as well as PFG 1H,13C and 1H,15N HMBC experiments. For compounds 1–10 including aryl fluorine substituent(s) also the couplings nJ(F,C) (n = 1 − 4) are reported. Copyright © 2006 John Wiley & Sons, Ltd.
Complete 1H and 13C NMR assignments of clerodane diterpenoids of Salvia splendens.
2006
Unambiguous and complete assignments of 1H and 13C NMR chemical shifts for five clerodane diterpenes, four of them isolated from Salvia splendens (salviarin, splendidin and splenolides A and B) and one obtained by acetylation of splenolide A, are presented. The assignments are based on 2D shift-correlated [1H,1H–COSY, 1H,13C-gHSQC–1J(C,H) and 1H,13C-gHMBC-nJ(C,H) (n = 2 and 3)] and nuclear Overhauser effect (NOE) experiments. The conformation of the rings of these compounds is supported by the 3J(H,H) values and NOE results. Copyright © 2006 John Wiley & Sons, Ltd.
Calix[4]arenes with alkylidene bridges, synthesis and conformational properties
1994
Abstract Calix[4]arenes with one or two alkylidene bridges were synthesized by “2+2” fragment condensation. As predicted by molecular mechanics calculations aliphatic residues at the bridging carbon atom(s) prefer the equatorial position.
Über gemischte gruppe 14-gruppe 14-bindungen
1993
Abstract The lead-tin compounds o-Tol6PbSn, o-Tol3PbSnPh3 and Mes3PbSnPh3 have been synthesized from Li and halide precursors in THF/ether at low temperatures. The crystal structures of the S4 symmetric o-Tol4Pb and of the three isomorphous title compounds have been determined (d(SnSn) 2.883 (1), d (PbSn) 2.845 (2), d (PbPb) 2.895 (2), A). The long SnSn distance is in accordance with the Raman data for the pairs of p-Tol6/o-Tol6 substituents (ν(SnSn) 131/123, ν(PbSn) 114/114, ν(PbPb) 105/103 cm−1). The sequence of the 119Sn and 207Pb chemical shifts shows clearly a polarity Pbδ−Snδ+ for all lead-tin compounds investigated. The 1J (119Sn207Pb) and 1J(119Sn119Sn) couplings of identi…