Search results for "angle"
showing 10 items of 1921 documents
Conformational dynamics of full-length inducible human Hsp70 derived from microsecond molecular dynamics simulations in explicit solvent
2013
Human 70 kDa heat shock protein (hHsp70) is an ATP-dependent chaperone and is currently an important target for developing new drugs in cancer therapy. Knowledge of the conformations of hHsp70 is central to understand the interactions between its nucleotide-binding domain (NBD) and substrate-binding domain (SBD) and is a prerequisite to design inhibitors. The conformations of ADP-bound (or nucleotide-free) hHsp70 and ATP-bound hHsp70 was investigated by using unbiased all-atom molecular dynamics (MD) simulations of homology models of hHsp70 in explicit solvent on a timescale of .5 and 2.7 μs, respectively. The conformational heterogeneity of hHsp70 was analyzed by computing effective free-e…
2,2′-[2,3,5,6-Tetramethyl-p-phenylenebis(methylenethio)]bis(pyridineN-oxide)
2008
Mol-ecules of the title compound, C(22)H(24)N(2)O(2)S(2), lie across centres of inversion. The two thio-pyridine N-oxide groups adopt a stepped trans configuration with respect to the benzene ring, by virtue of the symmetry. The oxopyridinium ring forms a dihedral angle of 79.9 (2)° with the benzene ring. The crystal structure is stabilized by a strong π-π inter-action between the pyridinium rings of adjacent mol-ecules [ring centroid-centroid distance = 3.464 (3) Å].
Crystal structure of zwitterionic 3-(2-hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-a]pyridin-1-ium monohydrate (minodronic acid monohydrate): …
2014
A redetermination of the crystal structure of minodronic acid monohydrate was carried out in order to provide accurate atomic coordinates and geometry information, whose knowledge is fundamental to elucidate the presumed polymorphism of the compound at room temperature.
Factors related to excessive patellofemoral loading in rearfoot running
2015
Running is recognized as one of the most popular exercise methods. Furthermore, running related injuries have been under the scope for the last few decades. Synchronous function between the segments of the lower limbs is necessary for efficient locomotion. Patellofemoral pain syndrome is a common exercise related syndrome and multifactorial in nature. The purpose of this study was to measure contact forces and frontal plane moments to detect the factors that are associated with atypically high patellofemoral joint loading in rearfoot striking (RFS) running pattern, and moreover, which could possibly contribute to development of the patellofemoral pain syndrome. 39 team sport female athletes…
Crystal structure of the borabenzene–2,6-lutidine adduct
2015
In the title compound, C12H14BN, the complete molecule is generated by a crystallographic twofold axis, with two C atoms, the B atom and the N atom lying on the rotation axis. The dihedral angle between the borabenzene and pyridine rings is 81.20 (6)°. As well as dative electron donation from the N atom to the B atom [B—N = 1.5659 (18) Å], the methyl substituents on the lutidine ring shield the B atom, which further stabilizes the molecule. In the crystal, weak aromatic π–π stacking between the pyridine rings [centroid–centroid separation = 3.6268 (9) Å] is observed, which generates [001] columns of molecules.
Modelling of Final Plastic Deformation in the Case of Continuous Straight-Edged Oblique Cutting
1992
This paper presents a complex oblique cutting model for the case of varying chip formation conditions and its practical application in relation to the results of degree of final plastic deformation in the primary shear zone is considered. A computer procedure for prediction of the shear angle is given and the place of the oblique cutting process among the results obtained previously is established.
Theory of mercury intrusion in a distribution of unconnected wedge-shaped slits
2004
Effective mercury intrusion in a wedge-shaped slit is gradual, the intruded depth increasing with applied pressure. The Washburn equation must be modified accordingly. It relates the distance, e, separating the three-phase contact lines on the wedge faces to the hydrostatic pressure, P, wedge half-opening angle alpha, mercury surface tension gamma, and contact angle theta: e=(-2gamma/P)cos(theta-alpha) if theta-alpha>pi2. The equations relating the volume of mercury in a single slit to hydrostatic pressure are established. The total volume of mercury V(Hg)(tot)(E(0),e) intruded in a set of unconnected isomorphous slits (same alpha value) with opening width, E, distributed over interval [E(0…
Kerr Combs and Telecommunications Components for the Generation and High-Dimensional Quantum Processing of d-Level Cluster States
2019
Large and complex optical quantum states are a key resource for fundamental science and applications such as quantum communications, information processing, and metrology. In this context, cluster states are a particularly important class because they enable the realization of universal quantum computers by means of the so-called ‘one-way’ scheme, where processing operations are performed through measurements on the state. While two-level (i.e. qubit) cluster states have been realized thus far, further boosting this computational resource by increasing the number of particles comes at the price of significantly reduced coherence time and detection rates, as well as increased sensitivity to …
Concerning the calculation of the color gamut in a digital camera
2006
Several methods to determine the color gamut of any digital camera are shown. Since an input device is additive, its color triangle was obtained from their spectral sensitivities and it was compared with the theoretical sensors of Ives-Abney-Yule and MacAdam. On the other hand, the RGB digital data of the optimal or MacAdam colors were simulated to transform them into XYZ data according to the colorimetric profile of the digital camera. From this, the MacAdam limits associated to the digital camera are compared with the corresponding ones of the CIE-1931 XYZ standard observer, resulting that our color device has much smaller MacAdam loci than those of the colorimetric standard observer. Tak…
Multi-layered, covalently supported ionic liquid phase (mlc-SILP) as highly cross-linked support for recyclable palladium catalysts for the suzuki re…
2011
The reaction between an excess of 1,4-bis(3-vinylimidazolium-1-yl) bromide and a mercaptopropyl-modified amorphous silica gel or ordered mesoporous silica SBA-15 in the presence of azobisisobutyronitrile (AIBN) afforded new materials, which have a high loading of imidazolium moieties. These materials, which contain a highly cross-linked polymeric network, have been denoted as multi-layered, covalently supported ionic liquid phase (mlc-SILP) and have been used as support for palladium catalysts containing a high loading of the metal (10 wt%). Such materials were characterized by several techniques (13C magic angle spinning nuclear magnetic resonance, the Brunauer–Emmett–Teller technique, sma…