Molecular Vibrations
Mostrando 13-24 de 28 artigos, teses e dissertações.
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13. A [Cu2O]2+ core in Cu-ZSM-5, the active site in the oxidation of methane to methanol
Driven by the depletion of crude oil, the direct oxidation of methane to methanol has been of considerable interest. Promising low-temperature activity of an oxygen-activated zeolite, Cu-ZSM-5, has recently been reported in this selective oxidation and the active site in this reaction correlates with an absorption feature at 22,700 cm−1. In the present stu
National Academy of Sciences.
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14. Conformational features of distamycin-DNA and netropsin-DNA complexes by Raman spectroscopy.
The binding of distamycin and netropsin to duplex DNA has been studied by Raman spectroscopy. Several changes occur in the Raman spectra of these drugs upon binding DNA. These changes were analyzed by assigning specific motions to the observed Raman bands through the use of molecular subunits of the drugs and normal mode calculations. Our analysis indicates
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15. Resonance Raman Spectra of Hemoglobin and Cytochrome c: Inverse Polarization and Vibronic Scattering
Resonance Raman spectra of hemoglobin and cytochrome c in dilute solution contain prominent bands that exhibit inverse polarization, i.e., the polarization vector of the incident radiation is rotated through 90° for 90° scattering, giving infinite depolarization ratios. This phenomenon is shown to require an antisymmetric molecular-scattering tensor. The a
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16. Classical molecular dynamics simulation of the photoinduced electron transfer dynamics of plastocyanin.
Classical molecular dynamics simulations are used to investigate the nuclear motions associated with photoinduced electron transfer in plastocyanin. The blue copper protein is modeled using a molecular mechanics potential; potential parameters for the copper-protein interactions are determined using an x-ray crystallographic structure and absorption and reso
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17. IR study of base stacking interactions.
For D2O solutions of 1,3-dimethyluracil, cytidine, caffeine, inosine and 2'-deoxyadenosine the concentration dependence of IR spectra (1800-1400 cm-1) have been found which reflects stacking association of these compounds. A method is proposed to use this data to obtain thermodynamic parameters of association and the molecular spectra in the monomer and asso
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18. Motion generation by Drosophila mechanosensory neurons
In Drosophila melanogaster, hearing is supported by mechanosensory neurons transducing sound-induced vibrations of the antenna. It is shown here that these neurons additionally generate motions that mechanically drive the antenna and tune it to relevant sounds. Motion generation in the Drosophila auditory system is betrayed by the auditory mechanics; the ant
The National Academy of Sciences.
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19. Channel gating forces govern accuracy of mechano-electrical transduction in hair cells
Sensory hair cells are known for the exquisite displacement sensitivity with which they detect the sound-evoked vibrations in the inner ear. In this article, we determine a stochastically imposed fundamental lower bound on a hair cell's sensitivity to detect mechanically coded information arriving at its hair bundle. Based on measurements of transducer curre
National Academy of Sciences.
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20. Dynamics of myoglobin: comparison of simulation results with neutron scattering spectra.
Molecular dynamics simulations are used to calculate the incoherent neutron scattering spectra of myoglobin between 80 K and 325 K and compared with experimental data. There is good agreement over the entire temperature range for the elastic, quasi-elastic, and inelastic components of the scattering. This provides support for the accuracy of the simulations
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21. The origin of the boson peak and thermal conductivity plateau in low-temperature glasses
We argue that the intrinsic glassy degrees of freedom in amorphous solids giving rise to the thermal conductivity plateau and the “boson peak” in the heat capacity at moderately low temperatures are directly connected to those motions giving rise to the two-level-like excitations seen at still lower temperatures. These degrees of freedom can be thought o
The National Academy of Sciences.
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22. Binding of Pediocin PA-1 with Anionic Lipid Induces Model Membrane Destabilization
To obtain molecular insights into the action mode of antimicrobial activity of pediocin PA-1, the interactions between this bacteriocin and dimyristoylphosphatidylcholine (DMPC) or dimyristoylphosphatidylglycerol (DMPG) model membranes have been investigated in D2O at pD 6 by Fourier transform infrared spectroscopy. The interactions were monitored with respe
American Society for Microbiology.
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23. Nonlinear natural engine: Model for thermodynamic processes in mesoscale systems
To develop intuition on the possible application of concepts from thermodynamic heat engines to mesoscale systems, we have constructed and studied a model thermoacoustic heat engine. The model consists of a chain of coupled nonlinear acoustic vibrators in which the primary thermodynamic medium is argon gas, the secondary thermodynamic medium is constituted b
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24. Water-coupled low-frequency modes of myoglobin and lysozyme observed by inelastic neutron scattering.
Conformational changes of proteins often involve the relative motion of rigid structural domains. Normal mode analysis and molecular dynamics simulations of small globular proteins predict delocalized vibrations with frequencies below 20 cm(-1), which may be overdamped in solution due to solvent friction. In search of these modes, we have studied deuterium-e