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51.
DeFlores LP Ganim Z Ackley SF Chung HS Tokmakoff A 《The journal of physical chemistry. B》2006,110(38):18973-18980
We investigate the influence of isotopic substitution and solvation of N-methylacetamide (NMA) on anharmonic vibrational coupling and vibrational relaxation of the amide I and amide II modes. Differences in the anharmonic potential of isotopic derivatives of NMA in D2O and DMSO-d6 are quantified by extraction of the anharmonic parameters and the transition dipole moment angles from cross-peaks in the two-dimensional infrared (2D-IR) spectra. To interpret the effects of isotopic substitution and solvent interaction on the anharmonic potential, density functional theory and potential energy distribution calculations are performed. It is shown that the origin of anharmonic variation arises from differing local mode contributions to the normal modes of the NMA isotopologues, particularly in amide II. The time domain manifestation of the coupling is the coherent exchange of excitation between amide modes seen as the quantum beats in femtosecond pump-probes. The biphasic behavior of population relaxation of the pump-probe and 2D-IR experiments can be understood by the rapid exchange of strongly coupled modes within the peptide backbone, followed by picosecond dissipation into weakly coupled modes of the bath. 相似文献
52.
Bautista DL Morris DH Stein L Asher W Hammitt T 《Journal of chemical information and modeling》2006,46(1):334-344
In this study, we have developed a two receptor model system to describe the R and R states of G-protein coupled receptors, specifically the alpha(1D) adrenergic receptor. The two models interact with agonist (epinephrine) and antagonist (BMY7378) differently. The active model has increased interactions with epinephrine. The inactive model has increased interactions with BMY7378. We also explored the protonation state of the ligands. When the most basic amine was protonated, we found increased hydrogen bonding and increased aromatic interactions. Protonated epinephrine hydrogen bonds with Asp176 and has aromatic residues Trp172, Trp235, Trp361, and Phe388 within 3 Angstroms. Protonated BMY7378 hydrogen bonds with Trp172 and Lys236 and has aromatic residues Trp172, Trp254, Phe364, Phe384, and Phe388 within 3 Angstroms. We conclude that the two model system is required to represent the two states of the receptor and that protonation of the ligand is also critical. 相似文献
53.
Sang Soo Shin Diane M. Armao Monty Shah Young Hoon Kim Chang Hee Lee Tara Rubinas Lauren M. Brubaker Richard C. Semelka 《Magnetic resonance imaging》2010
Purpose
To evaluate the clinical outcomes of conservative management by observation with MRI of patients with branch-duct intraductal papillary mucinous neoplasms (BD-IPMNs).Materials and Methods
Twenty-three consecutive patients, who were followed up by MRI with magnetic resonance cholangiopancreatography (MRCP) over a period of more than 9 months after initial MRI examinations, were enrolled in this study. On MRI, number of lesions, the maximum diameter of BD-IPMNs, lesion location, the presence of associated dilatation of main pancreatic duct (MPD), the presence of enhancing mural nodules within the lesion and the presence of interval change were retrospectively reviewed on initial and follow-up MR images in consensus by two radiologists. All patients were evaluated to search for evidence of malignant progression of disease.Results
The follow-up period ranged from 10 to 96 months (mean, 37 months). On initial MRI with MRCP, a total of 39 lesions were found in 23 patients. The maximum diameter of BD-IPMNs ranged between 6 and 32 mm, with a mean of 12 mm. Thirty-four lesions (87%) of 19 patients remained unchanged in the maximum diameter. Five lesions (13%) of four patients showed an increase in the maximum diameter. Enhancing mural nodules were not found in any individual, neither on the initial MRI study nor on the follow-up studies. There was no patient who had evidence of local aggressive growth of tumor or evidence of metastases to distant sites.Conclusion
Our study suggests that branch-duct IPMNs without enhancing mural nodules are essentially benign and should be managed nonoperatively through observation by MRI. 相似文献54.
The proximal point algorithm is a widely used tool for solving a variety of convex optimization problems such as finding zeros of maximally monotone operators, fixed points of nonexpansive mappings, as well as minimizing convex functions. The algorithm works by applying successively so-called “resolvent” mappings associated to the original object that one aims to optimize. In this paper we abstract from the corresponding resolvents employed in these problems the natural notion of jointly firmly nonexpansive families of mappings. This leads to a streamlined method of proving weak convergence of this class of algorithms in the context of complete CAT(0) spaces (and hence also in Hilbert spaces). In addition, we consider the notion of uniform firm nonexpansivity in order to similarly provide a unified presentation of a case where the algorithm converges strongly. Methods which stem from proof mining, an applied subfield of logic, yield in this situation computable and low-complexity rates of convergence. 相似文献
55.
In a seminal 1994 paper Lusztig (1994) [26], Lusztig extended the theory of total positivity by introducing the totally non-negative part (G/P)?0 of an arbitrary (generalized, partial) flag variety G/P. He referred to this space as a “remarkable polyhedral subspace”, and conjectured a decomposition into cells, which was subsequently proven by the first author Rietsch (1998) [33]. In Williams (2007) [40] the second author made the concrete conjecture that this cell decomposed space is the next best thing to a polyhedron, by conjecturing it to be a regular CW complex that is homeomorphic to a closed ball. In this article we use discrete Morse theory to prove this conjecture up to homotopy-equivalence. Explicitly, we prove that the boundaries of the cells are homotopic to spheres, and the closures of cells are contractible. The latter part generalizes a result of Lusztig's (1998) [28], that (G/P)?0 - the closure of the top-dimensional cell - is contractible. Concerning our result on the boundaries of cells, even the special case that the boundary of the top-dimensional cell (G/P)>0 is homotopic to a sphere, is new for all G/P other than projective space. 相似文献
56.
Teeters-Kennedy SM Rodriguez KR Rogers TM Zomchek KA Williams SM Sudnitsyn A Carter L Cherezov V Caffrey M Coe JV 《The journal of physical chemistry. B》2006,110(43):21719-21727
The flow of polarized light through a metal film with an array of microchannels is controlled by the phase of an optically active, phospholipid nanocoating, even though the coating does not cover the open area of the microchannels. The molecular details of the assembly (DPPC phospholipid monolayer/bilayer on a hexadecanethiol monolayer on a copper- or nickel-coated microarray) were determined using the infrared, surface-plasmon-mediated, extraordinary transmission of the metal microarrays. Infrared absorption spectra with greatly enhanced absorptions by comparison to literature were recorded and used as a diagnostic for the phase, composition, and molecular geometry of these nanocoatings. This approach presents new tools for nanoscale construction in constricted microspaces, which may ultimately be useful with individual microchannels. 相似文献
57.
Traub MC Biteen JS Michalak DJ Webb LJ Brunschwig BS Lewis NS 《The journal of physical chemistry. B》2006,110(32):15641-15644
Oxide-terminated and Cl-terminated GaAs(111)A surfaces have been characterized in the As and Ga 3d regions by high-resolution, soft X-ray photoelectron spectroscopy. The Cl-terminated surface, formed by treatment with 6 M HCl(aq), showed no detectable As oxides or As(0) in the As 3d region. The Ga 3d spectrum of the Cl-terminated surface showed a broad, intense signal at 19.4 eV and a smaller signal at 21.7 eV. The Ga 3d peaks were fitted using three species, one representing bulk GaAs and the others representing two chemical species on the surface. The large peak was well-fitted by the bulk GaAs emission and by a second doublet, assigned to surface Ga atoms bonded to Cl, that was shifted by 0.34 eV from the bulk GaAs 3d emission. The smaller peak, shifted by 2.3 eV in binding energy relative to the bulk GaAs Ga 3d signal, is assigned to Ga(OH)3. The data confirm that wet chemical etching allows for the formation of well-defined, Cl-terminated GaAs(111)A surfaces free of detectable elemental As, that can provide a starting point for further functionalization of GaAs. 相似文献
58.
59.
Given a graph , let be the set of all cycle lengths contained in and let . Let and let be the greatest common divisor of and all the positive pairwise differences of elements in . We prove that if a Hamiltonian graph of order has at least edges, where is an integer such that , then or is exceptional, by which we mean for some . We also discuss cases where is not exceptional, for example when is prime. Moreover, we show that , which if is bipartite implies that , where is the number of edges in . 相似文献
60.
David E. Delgado Lauren F. Sturdy Craig W. Burkhart Kenneth R. Shull 《Journal of Polymer Science.Polymer Physics》2019,57(18):1246-1254
The utility of the quartz crystal microbalance (QCM) as a high‐frequency rheometer operating at 15 MHz was demonstrated. High‐frequency data obtained from a series of rubbery materials were compared with results obtained from traditional dynamic mechanical analysis (DMA) at much lower frequencies. The high‐frequency data enable meaningful shift factors to be obtained at temperatures much further above glass‐transition temperature (T g) than would otherwise be possible, giving a more complete picture of the temperature dependence of the viscoelastic properties. The QCM can also be used to quantify mass uptake and changes in viscoelastic properties during sample oxidation. The viscoelastic response spanning the full range of behaviors from the rubber to glassy regimes was found to fit well with a six‐element model consisting of three power‐law springpot elements. One of these elements is particularly sensitive to the behavior in the transition regime where the phase angle is maximized. The value of this quantity is obtained from the maximum phase angle, which can be obtained from a temperature sweep at fixed frequency, proving a means for more detailed frequency‐dependent rheometric information to be obtained from a fixed‐frequency measurement at a range of temperatures. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 1246–1254 相似文献