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131.
Balu Devipriya Azhagesan Renuga Parameswari Gnanasekaran Rajalakshmi Poomani Kumaradhas 《International journal of quantum chemistry》2012,112(4):1185-1197
A Charge density analysis of CTB molecule in gas phase (Form I ) and the same present at the active site (Form II ) of p300 enzyme were performed for the wave functions obtained from the Density functional method (B3LYP) with the basis set 6‐311G**. This study has been carried out to understand the nature of conformational modification, charge redistribution and the change of electrostatic moments of the CTB molecule when present at the active site of p300. The difference of charge density distribution between both forms of CTB molecule explicitly indicates the effect of intermolecular interaction on CTB molecule in the active site. The dipole moment of CTB in the gas phase (9.6 D) has been significantly decreased (4.27 D) when it present at the active site of p300; this large variation is attributed to the charge redistribution in CTB, due to the intermolecular interaction between the CTB and the receptor p300 molecule. The electrostatic potential maps differentiate the difference of electrostatic potential between the two forms. A large electronegative region is found at the vicinity of oxygen and fluorine atoms. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 相似文献
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133.
Based on the Dirac equation describing an electron moving in a uniform and cylindrically symmetric magnetic field which may be the result of the self-consistent mean field of the electrons themselves in a neutron star, we have obtained the eigen solutions and the orbital magnetic moments of electrons in which each eigen orbital can be calculated. From the eigen energy spectrum we find that the lowest energy level is the highly degenerate orbitals with the quantum numbers pZ=0, n=0, and m≥0. At the ground state, the electrons fill the lowest eigen states to form many Landau magnetic cells and each cell is a circular disk with the radius λfree and the thickness λe, where λfree is the electron mean free path determined by Coulomb cross section and electron density and λe is the electron Compton wavelength. The magnetic moment of each cell and the number of cells in the neutron star are calculated, from which the total magnetic moment and magnetic field of the neutron star can be calculated. The results are compared with the observational data and the agreement is reasonable. 相似文献
134.
The experimental one-, three-, and five-quasiparticle bands in ~(177)Lu are analyzed by the particle-number conserving (PNC) method for treating the cranked shell model with pairing interaction, in which the blocking effects are taken into account exactly. The experimental moments of inertia are reproduced very well by PNC calculations with us free parameter. 相似文献
135.
Using Breit-Wigner resonance relation,bounds on the magnetic moment of the tau-neutrino are calculated through the reaction e+e-→v(v)γ at the neutral boson pole in the framework of a superstringinspired E6 model which has one extra low-energy neutral gauge boson and a LRSM. 相似文献
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138.
Using the methods of molecular simulation and HyperChem v.5.0 programs (PM3 method), we carried out calculations of the principal spectroscopic characteristics and of the structure of the laurdan molecule in the ground and the first excited electronic states. The thermal static distribution of molecules over various possible orientations of the plane of methyl groups relative to the plane of the naphthalene bicycle was taken into account. The energies and dipole moments of these electronic states have been calculated as functions of the torsion angle of methyl groups. The existence of an additional mechanism of electronic spectrum broadening is shown; it is associated with thermal mismatch of the equilibrium orientations of the rotational fragment of the molecule and with the dependence of the electron transition frequency on the degree of deviation of the angle from the equilibrium value. The dependence of dipole moments on this angle has been found and calculated. This dependence is the strongest for the ground state. The maximum values of dipole moments in the ground and excited states are 4.0 and 7.6 D. 相似文献
139.
Almost-Sure Results for a Class of Dependent Random Variables 总被引:17,自引:0,他引:17
The aim of this note is to establish almost-sure Marcinkiewicz-Zygmund type results for a class of random variables indexed by
d
+
—the positive d-dimensional lattice points—and having maximal coefficient of correlation strictly smaller than 1. The class of applications include filters of certain Gaussian sequences and Markov processes. 相似文献
140.
A. V. Latyshev V. N. Popov A. A. Yushkanov 《Journal of Applied Mechanics and Technical Physics》2004,45(1):17-22
The slip velocity of a rarefied gas with inhomogeneous temperature and mass velocity on a solid spherical surface is calculated with the use of a twomoment boundary condition in the linear approximation in terms of the Knudsen number. The dependence of the slip velocity on accommodation coefficients of the two first moments of the distribution function is studied. 相似文献