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We consider a Hamiltonian paticle system interacting by means of a pair potetial. We look at the behavior of the system on a space scale of order -1, times of order -2 and mean velocities of order , with a scale parameter. Assuming that the phase space density of the particles is give by a series in (the analog of the Chapman-Enskog expansion), the behavior of the system under this rescaling is described, to the lowest order in , by the incompressible Navier-Stokes equations. The viscosity is given in terms of microscopic correlations, and its expression agrees with the Green-Kubo formula. 相似文献
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Baltrusaitis RM Becker JJ Blaylock GT Brown JS Bunnell KO Burnett TH Cassell RE Coffman D Cook V Coward DH Cui H Del Papa C Dorfan DE Duncan AL Einsweiler KF Eisenstein BI Fabrizio R Gladding G Grancagnolo F Hamilton RP Hauser J Heusch CA Hitlin DG Köpke L Mockett PM Moss L Mozley RF Nappi A Odian A Partridge R Perrier J Plaetzer SA Richman JD Roehrig JR Russell JJ Sadrozinski HF Scarlatella M Schalk TL Schindler RH Seiden A Sleeman JC Spadafora AL Thaler JJ Toki W Unno Y Villa F Wattenberg A 《Physical review letters》1985,55(17):1723-1726
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Mario Sechi Luciano Sannia Maria Orecchioni Fabrizio Carta Giuseppe Paglietti Nouri Neamati 《Journal of heterocyclic chemistry》2003,40(6):1097-1102
HIV‐1 integrase (IN) is a very promising and validated target for the development of therapeutic agents against AIDS. In an effort to design and synthesize biological isosteric analogs of β‐diketoacid‐containing inhibitors of IN, we prepared a series of substituted isoxazole carboxylic acids. Several of these compounds inhibited catalytic activities of purified IN at micromolar concentration range. With an aim to prepare a large number of analogues based on the isoxazole pharmacophore we focused our study on a series of 3,5‐disubstituted isoxazole isomers. For a rapid structural analysis we discovered a convenient 1H‐nmr method for distinguishing between isomeric structures based on their H‐4 assignments. This “finger print” approach to isomer identification will be useful in combinatorial chemistry settings where a mixture can be further derivatized. 相似文献
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Fundueanu G Constantin M Bortolotti F Ascenzi P Cortesi R Menegatti E 《Macromolecular bioscience》2005,5(10):955-964
Despite the large number of publications and patents concerning pH/thermoresponsive polymers, few data are available concerning the preparation of thermoresponsive cross-linked microspheres from preformed polymers. Therefore, N-isopropylacrylamide-co-acrylamide-co-(2-hydroxyethyl acrylate) copolymers were obtained as a new thermoresponsive material with a lower critical solution temperature (LCST) around 36 degrees C, in phosphate buffer at pH 7.4, and with a cross-linkable OH group in their structure. The LCST value was determined both by UV spectroscopy and microcalorimetric analysis. These copolymers were solubilised in acidified aqueous solution below their LCST, dispersed in mineral oil, and transformed into stable microspheres by cross-linking with glutaraldehyde. The thermoresponsive microspheres were characterised by optical and scanning electron microscopy, degree of swelling, and water retention. The pore dimensions of the microspheres and the retention volumes of some drugs and typical compounds were evaluated at different temperatures by liquid chromatography. Indomethacin, as a model drug, was included in the microspheres by the solvent evaporation method. Finally, the influence of temperature and of temperature cycling on drug release was investigated. 相似文献
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Amadei A Marinelli F D'Abramo M D'Alessandro M Anselmi M Di Nola A Aschi M 《The Journal of chemical physics》2005,122(12):124506
In this paper we extend the perturbed matrix method by explicitly including the nuclear degrees of freedom, in order to treat quantum vibrational states in a perturbed molecule. In a previous paper we showed how to include, in a simple way, nuclear degrees of freedom for the calculation of molecular polarizability. In the present work we extend and generalize this approach to model vibroelectronic transitions, requiring a more sophisticated treatment. 相似文献
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Fogolari F Esposito G Viglino P Molinari H 《Journal of computational chemistry》2001,22(15):1830-1842
An easy implementation of molecular mechanics and molecular dynamics simulation using a continuum solvent model is presented that is particularly suitable for biomolecular simulations. The computation of solvation forces is made using the linear Poisson-Boltzmann equation (polar contribution) and the solvent-accessible surface area approach (nonpolar contribution). The feasibility of the methodology is demonstrated on a small protein and a small DNA hairpin. Although the parameters employed in this model must be refined to gain reliability, the performance of the method, with a standard choice of parameters, is comparable with results obtained by explicit water simulations. Copyright 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1830-1842, 2001 相似文献
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The intermolecular cyclotrimerisation of terminal and internal alkynes can be catalysed by simple cobalt complexes such as a CoBr2(diimine) under mild reaction conditions when treated with zinc and zinc iodide with high regioselectivity in excellent yields. 相似文献