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Joseph M. Salvino Peter R. Seoane Roland E. Dolle 《Journal of computational chemistry》1993,14(4):438-444
Conformational analysis of bradykinin (BK), a nonapeptide of the sequence RPPGFSPFR, was accomplished using annealed molecular dynamics (AMD) at 1000 K in BIOGRAF 2.2. One hundred anneal cycles produced 100 conformations over approximately 2000 ps. These conformations were compared to structures derived by nuclear magnetic resonance (NMR) methods for similar shape and energy. Energy minimization of relevant conformations using both BIOGRAF 2.2 and AMBER 3.0a revealed that the AMD-determined conformations are in the same energy range as the NMR-determined structures. Also, the shape of the relevant conformations appeared similar, suggesting that AMD is a good tool for the conformational analysis of small peptide ligands. © 1993 John Wiley & Sons, Inc. 相似文献
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Background
A clear picture of the mechanisms controlling glutamate receptor expression, localization, and stability remains elusive, possibly due to an incomplete understanding of the proteins involved. We screened transposon mutants generated by the ongoing Drosophila Gene Disruption Project in an effort to identify the different types of genes required for glutamate receptor cluster development. 相似文献6.
Salvino JM Gerard B Ye HF Sauvagnat B Dolle RE 《Journal of combinatorial chemistry》2003,5(3):260-266
An efficient solid-phase synthesis of mono-N-substituted piperazines is presented. The key transformation involves a selective borane amide bond reduction in the presence of a carbamate resin linkage. This synthetic route takes advantage of the large diverse pool of commercially available carboxylic acids, acid chlorides, and sulfonyl chlorides. The solid-phase approach facilitates parallel processing by eliminating the need for column chromatography after each synthetic step. The N-monosubstituted piperazines were shown to react with polymeric activated tetrafluorophenol (TFP) reagents to generate arrays of amides and sulfonamides in good purity for biological testing. 相似文献
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Christopher J. Burns Robert D. Groneberg Joseph M. Salvino Gerard McGeehan Stephen M. Condon Robert Morris Matthew Morrissette Rose Mathew Shelley Darnbrough Kent Neuenschwander Anthony Scotese Stevan W. Djuric John Ullrich Richard Labaudiniere 《Angewandte Chemie (International ed. in English)》1998,37(20):2848-2850
One common synthetic route creates small-molecule libraries directed toward two functionally distinct target families. The novel structural template 1 can independently display the necessary pharmacophore patterns for inhibition of members of two different biomolecular target families, the matrix metalloproteinases (MMPs) or the phosphodiesterases (PDEs). The incorporation of multiple target family directed design elements into combinatorial library design could help expedite the pharmaceutical lead discovery process. Z=OR′ (PDE4), H (MMPs). 相似文献
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Christopher J. Burns Robert D. Groneberg Joseph M. Salvino Gerard McGeehan Stephen M. Condon Robert Morris Matthew Morrissette Rose Mathew Shelley Darnbrough Kent Neuenschwander Anthony Scotese Stevan W. Djuric John Ullrich Richard Labaudiniere 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》1998,110(20):3044-3047