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NMR screening techniques in drug discovery and drug design 总被引:7,自引:0,他引:7
Brian J. Stockman Claudio Dalvit 《Progress in Nuclear Magnetic Resonance Spectroscopy》2002,41(3-4):187-231
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High-temperature series expansions of the susceptibility and second moment to 15th order are calculated for zero external field on the linear chain (LC), plane square (PSQ), simple cubic (SC), and body-centered cubic (BCC) lattices. Checks for specific models against pertinent work in the literature are detailed. 相似文献
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Chemical bonding in isolated molecules and crystals of zwitterionic pentacoordinate silicon chelates
The electronic structures of a number of zwitterionic pentacoordinate silicon chelates were investigated using the results of X-ray diffraction studies and quantum-chemical calculatoins by the MPW1PW91/6-311G(d) method. The topological analysis of the electron density distribution function and the study in the framework of the natural bond orbital partitioning scheme showed that the character of chemical bonding in the axial fragments of the molecules under consideration changes from dative to three-center, four-electron as the silicon atom assumes a trigonal-bipyramidal coordination. 相似文献
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A simple model consisting of two electronic levels and one vibrational mode (phonon) was theoretically studied. The electronic-vibrational interaction was linear in the vibrational displacement. The vibrational mode was taken in the harmonic approximation and was attached to the thermal bath formed by the ambient environment. The kinetic constants of the vibrational dissipation were of the second order in the vibrational-bath coupling and were taken in the Markovian limit. Although, depending on the parameters of the model, different curves of the non-radiative vibration-induced excited state decay were obtained, in general, three time intervals, corresponding to different physical behaviour, were found. In the short-time interval, small oscillations superimposed on the excited state decay were observed. They were determined by the vibrational frequency and influenced by electronic-vibrational coupling. In the middle-time interval, almost quasi-exponential decay was detected; its rate constant increased with stronger electronic-vibrational interaction and speed of vibrational relaxation. In the long-time interval, the decay was very slow and, under special conditions, even an asymptotic non-zero excited state population was observed. Its value increased with the strength of the off-diagonal electron-vibrational coupling. Links of the parameters of the model with quantum chemical terms were estimated. 相似文献
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Summary In [6], we introduced and investigated the notions of strong β-I-open sets and strong β-I-continuous functions in ideal topological spaces. In this paper, we investigate further their important properties. 相似文献
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Architecture, engineering, and construction (AEC) global project teamwork is communication intensive and relies heavily on synchronous and asynchronous information and collaboration technologies (ICT). We explore in this paper how an asynchronous ICT, called ThinkTank, reshaped the work practice of design-construction global teams, and how the interaction with this ICT reshaped the purpose and benefits of its use. ThinkTank is a web-based asynchronous collaboration and discussion forum. We introduce the influence diffusion model (IDM) that formalizes the process of identifying the influence of people, messages, and terms mathematically. Discovering who the influence leaders in project teams are can be beneficial and critical from a corporate management perspective, since they can guide or motivate the team towards successful actions and outcomes. We present the ThinkTank-IDM integrated system and its validation with a testbed of 53 AEC global team project archived in ThinkTank over 8 years. 相似文献