Direct Azole Amination: C?H Functionalization as a New Approach to Biologically Important Heterocycles     

Alan Armstrong Prof.  James C. Collins 《Angewandte Chemie (International ed. in English)》2010,49(13):2282-2285

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Fyfe AA  Kennedy AR  Klett J  Mulvey RE 《Angewandte Chemie (International ed. in English)》2011,50(34):7776-7780

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David Poger  Wilfred F. Van Gunsteren  Alan E. Mark 《Journal of computational chemistry》2010,31(6):1117-1125

A new force field for the simulation of dipalmitoylphosphatidylcholine (DPPC) in the liquid‐crystalline, fluid phase at zero surface tension is presented. The structure of the bilayer with the area per lipid (0.629 nm²; experiment 0.629–0.64 nm²), the volume per lipid (1.226 nm³; experiment 1.229–1.232 nm³), and the ordering of the palmitoyl chains (order parameters) are all in very good agreement with experiment. Experimental electron density profiles are well reproduced in particular with regard to the penetration of water into the bilayer. The force field was further validated by simulating the spontaneous assembly of DPPC into a bilayer in water. Notably, the timescale on which membrane sealing was observed using this model appears closer to the timescales for membrane resealing suggested by electroporation experiments than previous simulations using existing models. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010  相似文献   

    

Olivier Coulembier  Andrew P. Dove  Russell C. Pratt  Alan C. Sentman  Darcy A. Culkin  Laetitia Mespouille  Philippe Dubois  Robert M. Waymouth  James L. Hedrick 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2005,117(31):5044-5048

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Dirk M. Guldi  G. M. A. Rahman  Maurizio Prato  Norbert Jux  Shuhui Qin  Warren Ford 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2005,117(13):2051-2054

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  总被引：37，自引：0，他引：37  

Van Der Spoel D  Lindahl E  Hess B  Groenhof G  Mark AE  Berendsen HJ 《Journal of computational chemistry》2005,26(16):1701-1718

This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum-chemical packages (MOPAC, GAMES-UK, GAUSSIAN) are provided to perform mixed MM/QM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. It is maintained by a group of developers from the Universities of Groningen, Uppsala, and Stockholm, and the Max Planck Institute for Polymer Research in Mainz. Its Web site is http://www.gromacs.org.  相似文献   

    

Larissa N. Miranda  Warren T. Ford 《Journal of polymer science. Part A, Polymer chemistry》2005,43(19):4666-4669

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Haihui Cao  Guoxing Lin  Alan A. Jones 《Journal of Polymer Science.Polymer Physics》2005,43(18):2433-2444

Deuterium solid echo line shapes were measured on deuterated poly(ethylene oxide) (d₄PEO) in a blend with protonated poly(methyl methacrylate) to characterize chain dynamics of this component in the blend. Line shapes were observed as a function of temperature from 183 to 243 K and echo delay times from 10 to 100 μs on a blend containing 20 wt % d₄PEO. The line shapes and the associated relative intensities were quantitatively interpreted in terms of segmental motion and libration. The results of the interpretation are compared to an earlier study of deuterium spin‐lattice relaxation times over the temperature range of 313 to 413 K. A combined interpretation of both sets of data is developed based on bimodal distribution of correlation times that are separated by about 2 orders of magnitude in time. The faster mode is 30% of the correlation function with a stretched exponent near one while the slower mode is characterized by an exponent of 0.5. The source of the bimodal character is not revealed by the line shape and relaxation data but is consistent with the presence of two glass transition temperatures in this miscible blend and anomalous translational diffusion of diethyl ether through the blend. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 2433–2444, 2005  相似文献   

    

Ball M  Gaunt MJ  Hook DF  Jessiman AS  Kawahara S  Orsini P  Scolaro A  Talbot AC  Tanner HR  Yamanoi S  Ley SV 《Angewandte Chemie (International ed. in English)》2005,44(34):5433-5438

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Velonia K  Flomenbom O  Loos D  Masuo S  Cotlet M  Engelborghs Y  Hofkens J  Rowan AE  Klafter J  Nolte RJ  de Schryver FC 《Angewandte Chemie (International ed. in English)》2005,44(4):560-564

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