940 resultados para Binding free energy of hydrogen
Resumo:
A series of InxAl1-xAs samples (0.51≪x≪0.55)coherently grown on InP was studied in order to measure the band-gap energy of the lattice matched composition. As the substrate is opaque to the relevant photon energies, a method is developed to calculate the optical absorption coefficient from the photoluminescence excitation spectra. The effect of strain on the band-gap energy has been taken into account. For x=0.532, at 14 K we have obtained Eg0=1549±6 meV
Resumo:
A cutaneous horn was observed close to the free margin of the inferior right eyelid in a 26-year-old-male patient. A minimal resection was primarily performed. Histopathologic study disclosed a precancerous keratosis. As the tumor had not been entirely excised, a complementary resection was performed secondarily to obtain the entire resection of the tumor.
Resumo:
A series of InxAl12xAs samples (0.51,x,0.55) coherently grown on InP was studied in order to measure the band-gap energy of the lattice matched composition. As the substrate is opaque to the relevant photon energies, a method is developed to calculate the optical absorption coefficient from the photoluminescence excitation spectra. The effect of strain on the band-gap energy has been taken into account. For x50.532, at 14 K we have obtained Eg05154966 meV. © 1997 American Institute of Physics.
Resumo:
Semiclassical theories such as the Thomas-Fermi and Wigner-Kirkwood methods give a good description of the smooth average part of the total energy of a Fermi gas in some external potential when the chemical potential is varied. However, in systems with a fixed number of particles N, these methods overbind the actual average of the quantum energy as N is varied. We describe a theory that accounts for this effect. Numerical illustrations are discussed for fermions trapped in a harmonic oscillator potential and in a hard-wall cavity, and for self-consistent calculations of atomic nuclei. In the latter case, the influence of deformations on the average behavior of the energy is also considered.
Resumo:
A systematic assessment of global neural network connectivity through direct electrophysiological assays has remained technically infeasible, even in simpler systems like dissociated neuronal cultures. We introduce an improved algorithmic approach based on Transfer Entropy to reconstruct structural connectivity from network activity monitored through calcium imaging. We focus in this study on the inference of excitatory synaptic links. Based on information theory, our method requires no prior assumptions on the statistics of neuronal firing and neuronal connections. The performance of our algorithm is benchmarked on surrogate time series of calcium fluorescence generated by the simulated dynamics of a network with known ground-truth topology. We find that the functional network topology revealed by Transfer Entropy depends qualitatively on the time-dependent dynamic state of the network (bursting or non-bursting). Thus by conditioning with respect to the global mean activity, we improve the performance of our method. This allows us to focus the analysis to specific dynamical regimes of the network in which the inferred functional connectivity is shaped by monosynaptic excitatory connections, rather than by collective synchrony. Our method can discriminate between actual causal influences between neurons and spurious non-causal correlations due to light scattering artifacts, which inherently affect the quality of fluorescence imaging. Compared to other reconstruction strategies such as cross-correlation or Granger Causality methods, our method based on improved Transfer Entropy is remarkably more accurate. In particular, it provides a good estimation of the excitatory network clustering coefficient, allowing for discrimination between weakly and strongly clustered topologies. Finally, we demonstrate the applicability of our method to analyses of real recordings of in vitro disinhibited cortical cultures where we suggest that excitatory connections are characterized by an elevated level of clustering compared to a random graph (although not extreme) and can be markedly non-local.
Resumo:
Using the experimental values of the chemical potentials of liquid 4He and of a 3He impurity in liquid 4He, we derive a model-independent lower (upper) bound to the kinetic (potential) energy per particle at zero temperature. The values of the bounds at the experimental saturation density are 13.42 K for the kinetic energy and -20.59 K for the potential energy. All the theoretical calculations based on the Lennard-Jones potential violate the upper-bound condition for the potential energy.
Resumo:
We present a very simple but fairly unknown method to obtain exact lower bounds to the ground-state energy of any Hamiltonian that can be partitioned into a sum of sub-Hamiltonians. The technique is applied, in particular, to the two-dimensional spin-1/2 antiferromagnetic Heisenberg model. Reasonably good results are easily obtained and the extension of the method to other systems is straightforward.
Resumo:
RasGAP is a multifunctional protein that controls Ras activity and that is found in chromosomal passenger complexes. It also negatively or positively regulates apoptosis depending on the extent of its cleavage by caspase-3. RasGAP has been reported to bind to G3BP1 (RasGAP SH3-domain-binding protein 1), a protein regulating mRNA stability and stress granule formation. The region of RasGAP (amino acids 317-326) thought to bind to G3BP1 corresponds exactly to the sequence within fragment N2, a caspase-3-generated fragment of RasGAP, that mediates sensitization of tumor cells to genotoxins. While assessing the contribution of G3BP1 in the anti-cancer function of a cell-permeable peptide containing the 317-326 sequence of RasGAP (TAT-RasGAP₃₁₇₋₃₂₆), we found that, in conditions where G3BP1 and RasGAP bind to known partners, no interaction between G3BP1 and RasGAP could be detected. TAT-RasGAP₃₁₇₋₃₂₆ did not modulate binding of G3BP1 to USP10, stress granule formation or c-myc mRNA levels. Finally, TAT-RasGAP₃₁₇₋₃₂₆ was able to sensitize G3BP1 knock-out cells to cisplatin-induced apoptosis. Collectively these results indicate that G3BP1 and its putative RasGAP binding region have no functional influence on each other. Importantly, our data provide arguments against G3BP1 being a genuine RasGAP-binding partner. Hence, G3BP1-mediated signaling may not involve RasGAP.
Resumo:
Generalized Born methods are currently among the solvation models most commonly used for biological applications. We reformulate the generalized Born molecular volume method initially described by (Lee et al, 2003, J Phys Chem, 116, 10606; Lee et al, 2003, J Comp Chem, 24, 1348) using fast Fourier transform convolution integrals. Changes in the initial method are discussed and analyzed. Finally, the method is extensively checked with snapshots from common molecular modeling applications: binding free energy computations and docking. Biologically relevant test systems are chosen, including 855-36091 atoms. It is clearly demonstrated that, precision-wise, the proposed method performs as good as the original, and could better benefit from hardware accelerated boards.
Resumo:
We present a new phenomenological approach to nucleation, based on the combination of the extended modified liquid drop model and dynamical nucleation theory. The new model proposes a new cluster definition, which properly includes the effect of fluctuations, and it is consistent both thermodynamically and kinetically. The model is able to predict successfully the free energy of formation of the critical nucleus, using only macroscopic thermodynamic properties. It also accounts for the spinodal and provides excellent agreement with the result of recent simulations.
Resumo:
A complex cation, diNOsarcobalt(III), [Co(diNOsar)]3+, (diNOsar = 1,8-dinitro-3,6,10,13,16,19-hexaazabicyclo-[6.6.6]eicosane), was synthesized and immobilized in the cavities of a Y zeolite by the reaction of precursor species in the pores of the zeolite. The encapsulated material was compared to the compound diNOsarcobalt(III) chloride, [Co(diNOsar)]Cl3. Both diNOsarcobalt(III) chloride and the zeolite-encapsulated complex, [Co(diNOsar)]3+/zeolite, were obtained in high yield and characterized by ultraviolet-visible and infrared spectroscopy. X-ray diffraction demonstrated the incorporation of the complex cation into the pores of the zeolite. The catalytic production of hydrogen peroxide from oxygenated water confirmed the successful synthesis of the complex diNOsarcobalt(III) immobilized in the zeolite.