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1.
The angular variations of the five-fold differential cross section obtained by using different wave functions of helium are
compared with experimental data. It is found that in the coplanar geometry two kinematical arrangements, (i) equal energy
sharing between the two ejected electrons with one of them ejected along the momentum transfer direction and the other along
varying direction and (ii) the Bethe ridge condition with fixed sum of ejected electron energies and varying angle between
them, are very sensitive to e-e correlations contained in the target wave function. This comparison has been used to show
that open-shell class of wave functions better incorporate e-e correlations than the closed-shell class. 相似文献
2.
N. S. Nesterenko F. Thibault-Starzyk V. Montouilliout V. V. Yushchenko C. Fernandez J.-P. Gilson F. Fajula I. I. Ivanova 《Kinetics and Catalysis》2006,47(1):40-48
A new approach to the evaluation of the accessibility of acid sites in microporous/mesoporous materials is developed and tested
using a series of dealuminated mordenites. This approach is based on an IR-spectroscopic study of the consecutive adsorption
of substituted alkylpyridines (pyridine, 2,4,6-trimethylpyridine, and 2,4,6-triethylpyridine) and carbon monoxide. This method
allowed us to determine the strength and number of acid sites with various degrees of accessibility. The adsorption of 2,4,6-triethylpyridine
on various types of materials is studied. The extinction coefficients of alkylpyridines are determined using a McBain balance
placed in a cell for IR-spectroscopic measurements.
Original Russian Text N.S. Nesterenko, F. Thibault-Starzyk, V. Montouilliout, V.V. Yushchenko, C. Fernandez, J.-P. Gilson,
F. Fajula, I.I. Ivanova, 2006, published in Kinetika i Kataliz, 2006, Vol. 47, No. 1, pp. 45–53. 相似文献
3.
Fernandes MX Kairys V Gilson MK 《Journal of chemical information and computer sciences》2004,44(6):1961-1970
Standard uses of ligand-receptor docking typically focus on the association of candidate ligands with a single targeted receptor, but actual applications increasingly require comparisons across multiple receptors. This study demonstrates that comparative docking to multiple receptors can help to select homology models for virtual compound screening and to discover ligands that bind to one set of receptors but not to another, potentially similar, set. A serial docking algorithm is furthermore described that reduces the computational costs of such calculations by testing compounds against a series of receptor structures and discarding a compound as soon as it fails to satisfy specified bind/no bind criteria for each receptor. The algorithm also realizes substantial efficiencies by taking advantage of the fact that a ligand typically binds in similar conformations to similar receptors. Thus, once detailed docking has been used to fit a ligand into the first of a series of similar receptors, much less extensive calculations can be used for the remaining structures. 相似文献
4.
The ligand-protein docking algorithm based on the Mining Minima method has been substantially enhanced. First, the basic algorithm is accelerated by: (1) adaptively determining the extent of each energy well to help avoid previously discovered energy minima; (2) biasing the search away from ligand positions at the surface of the receptor to prevent the ligand from staying at the surface when large sampling regions are used; (3) quickly testing multiple different ligand positions and orientations for each ligand conformation; and (4) tuning the source code to increase computational efficiency. These changes markedly shorten the time needed to discover an accurate result, especially when large sampling regions are used. The algorithm now also allows user-selected receptor sidechains to be treated as mobile during the docking procedure. The energies associated with the mobile side chains are computed as if they belonged to the ligand, except that atoms at the boundary between side chains and the rigid backbone are treated specially. This new capability is tested for several well-known ligand/protein systems, and preliminary application to an enzyme whose substrate is unknown--the recently solved hypothetical protein YecO (HI0319) from Haemophilus influenzae--indicates that side-chains relaxations allow candidate substrates of various sizes to be accommodated. 相似文献
5.
Kim MS Seo KS Khang G Lee HB 《Langmuir : the ACS journal of surfaces and colloids》2005,21(9):4066-4070
A gradient polyethylene (PE) surface was created through corona treatment, in which the corona power increased along the 5 cm length of the PE. The gradient surface was treated with polyethyleneimine and then biotin. Fluorescein-conjugated streptavidin (SAV) caged within 5-carboxymethoxy-2-nitrobenzyl (CMNB) adsorbed onto the biotinylated gradient PE surface following molecular recognition principles. Photoirradiation decomposed the CMNB cage and allowed the fluorescein-conjugated SAV to fluoresce, the intensity of which increased gradually along the PE surface. 相似文献
6.
G. P. Kayfus T. E. Boothe J. A. Campbell R. D. Finn A. J. Gilson 《Journal of Radioanalytical and Nuclear Chemistry》1982,68(1-2):269-276
Because of the cost and limited availability of isotopically enriched thallium (>92%203Tl), its use in the203Tl(p, 3n)201Pb nuclear reaction necessitates chemical recovery. An adaptive method has been developed and evaluated. After the separation
of201Pb, the203Tl(I) is oxidized to203Tl(III) by Cl2, Br2 or [Fe(CN)6]−2, precipitated as Tl(OH)3 with NaOH and subsequently converted to Tl2O3 by heating. Due to potential loss during recovery, the solubilities of Tl(OH)3 and Tl2O3 in aqueous solution as a function of pH have been studied using the internal tracer202Tl (T=12.2d), produced during cyclotron irradiation. Effective solubility product constants have been determined to be 5.4·10−48 and 2.5·10−47 for Tl(OH)3 and Tl2O3, respectively. 相似文献
7.
Summary The problem of including solvent effects in molecular mechanics calculations is discussed. It is argued that the neglect of charge-solvent (solvation) interactions can introduce significant errors. The finite difference Poisson-Boltzmann (FDPB) method for calculating electrostatic interactions is summarized and is used as a basis for introducing a new pairwise energy term which accounts for charge-solvent interactions. This term acts between all pairs of atoms usually considered in molecular mechanics calculations and can be easily incorporated into existing force fields. As an example, a parameterization is developed for the CHARMm force field and the results compared to the predictions of the FDPB method. An approach to the realistic incorporation of solvent screening into force fields is also outlined. 相似文献
8.
The Negishi cross-coupling reaction of vinylic- and aryltellurides with heteroarylzinc chlorides catalyzed by PdCl2/CuI is described. This cross-coupling reaction is general and permits the formation of a new sp2-sp2 carbon bond in good yields and high stereoselectivity. 相似文献
9.
Abstract Deuterium quadrupole echo spectroscopy has been used to probe the orientational behaviour and dynamics of CDCl3 molecules in ethylcellulose/chloroform chiral nematic phases. The 2H spectra of both left-handed and right-handed mesophases, formed by ethylcellulose with degrees of substitution of 2·3 and 3·0 respectively, were examined as functions of temperature and concentration. The observed quadrupolar splittings are relatively large and the magnitudes of the order parameters of the solvent molecules show little correlation with the handedness of the chiral phases. However, the 2H line shapes of these two types of chiral phase exhibit rather different temperature dependences. Spectral simulations show that the observed line shapes and their temperature variations are mainly determined by diffusion of CDCl3 molecules along the pitch axis. The effects of centrifugation on the 2H spectra are also described. 相似文献
10.
Parks Conor D. Gaieb Zied Chiu Michael Yang Huanwang Shao Chenghua Walters W. Patrick Jansen Johanna M. McGaughey Georgia Lewis Richard A. Bembenek Scott D. Ameriks Michael K. Mirzadegan Tara Burley Stephen K. Amaro Rommie E. Gilson Michael K. 《Journal of computer-aided molecular design》2020,34(2):99-119
Journal of Computer-Aided Molecular Design - The Drug Design Data Resource (D3R) aims to identify best practice methods for computer aided drug design through blinded ligand pose prediction and... 相似文献