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Elastic network models of biomolecules have proved to be relatively good at predicting global conformational changes particularly
in large systems. Software that facilitates rapid and intuitive exploration of conformational change in elastic network models
of large biomolecules in response to externally applied forces would therefore be of considerable use, particularly if the
forces mimic those that arise in the interaction with a functional ligand. We have developed software that enables a user
to apply forces to individual atoms of an elastic network model of a biomolecule through a haptic feedback device or a mouse.
With a haptic feedback device the user feels the response to the applied force whilst seeing the biomolecule deform on the
screen. Prior to the interactive session normal mode analysis is performed, or pre-calculated normal mode eigenvalues and
eigenvectors are loaded. For large molecules this allows the memory and number of calculations to be reduced by employing
the idea of the important subspace, a relatively small space of the first M lowest frequency normal mode eigenvectors within which a large proportion of the total fluctuation occurs. Using this approach
it was possible to study GroEL on a standard PC as even though only 2.3% of the total number of eigenvectors could be used,
they accounted for 50% of the total fluctuation. User testing has shown that the haptic version allows for much more rapid
and intuitive exploration of the molecule than the mouse version. 相似文献
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The technique of ferromagnetic resonance at 23 GHz has been used to determine the first three anisotropy constants of pure Ni down to 4.2K. A temperature and orientation dependent linewidth has also been observed. 相似文献
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1-Acylated fulvenes were the only monoketones formed by treatment of fulvenes with methyl iodide, carbon monoxide, catalytic quantities of benzyltriethylammonium chloride and dicobalt octacarbonyl, in a two-phase system [5N NaOH/C6H6]. 相似文献
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