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The treatment of electrostatic interactions between molecular groups is based on quantum mechanical electron density distributions. A general method is suggested using tesseral harmonic multipole expansions and representing each set of point multipoles by a cluster of discrete charges small with respect to atomic dimensions. The procedure is carried out for the amino group with an electron density derived from the wave function of ammonia. We evaluate the optical rotation of two aminopyrrolidones as a test case. Expansions are compared for several approximate wave functions for ammonia. 相似文献
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H. Mühe Mc. Candless E. Valenta Utz Wilh Vaubel B. Ahlström O. Aschan J. Kondakow J. Schindelmeiser R. Böhme H. Herzfeld J. E. Teeple R. Adan J. Marcusson Darmois H. Wolff C. Piest R. Marcille EA. Parry M. Adams H. W. Fosse K. Ihnatowzcz 《Analytical and bioanalytical chemistry》1917,56(10-11):541-560
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RD Harris WS Baker Van Stipdonk MJ RM Crooks EA Schweikert 《Rapid communications in mass spectrometry : RCM》1999,13(14):1374-1380
A suite of keV polyatomic or 'cluster' projectiles was used to bombard unoxidized and oxidized self-assembled monolayer surfaces. Negative secondary ion yields, collected at the limit of single ion impacts, were measured and compared for both molecular and fragment ions. In contrast to targets that are orders of magnitude thicker than the penetration range of the primary ions, secondary ion yields from polyatomic projectile impacts on self-assembled monolayers show little to no enhancement when compared with monatomic projectiles at the same velocity. This unusual trend is most likely due to the structural arrangement and bonding characteristics of the monolayer molecules with the Au(111). Copyright 1999 John Wiley & Sons, Ltd. 相似文献
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Deraeve C Guo Z Bon RS Blankenfeldt W DiLucrezia R Wolf A Menninger S Stigter EA Wetzel S Choidas A Alexandrov K Waldmann H Goody RS Wu YW 《Journal of the American Chemical Society》2012,134(17):7384-7391
Post-translational attachment of geranylgeranyl isoprenoids to Rab GTPases, the key organizers of intracellular vesicular transport, is essential for their function. Rab geranylgeranyl transferase (RabGGTase) is responsible for prenylation of Rab proteins. Recently, RabGGTase inhibitors have been proposed to be potential therapeutics for treatment of cancer and osteoporosis. However, the development of RabGGTase selective inhibitors is complicated by its structural and functional similarity to other protein prenyltransferases. Herein we report identification of the natural product psoromic acid (PA) that potently and selectively inhibits RabGGTase with an IC(50) of 1.3 μM. Structure-activity relationship analysis suggested a minimal structure involving the depsidone core with a 3-hydroxyl and 4-aldehyde motif for binding to RabGGTase. Analysis of the crystal structure of the RabGGTase:PA complex revealed that PA forms largely hydrophobic interactions with the isoprenoid binding site of RabGGTase and that it attaches covalently to the N-terminus of the α subunit. We found that in contrast to other protein prenyltransferases, RabGGTase is autoinhibited through N-terminal (α)His2 coordination with the catalytic zinc ion. Mutation of (α)His dramatically enhances the reaction rate, indicating that the activity of RabGGTase is likely regulated in vivo. The covalent binding of PA to the N-terminus of the RabGGTase α subunit seems to potentiate its interaction with the active site and explains the selectivity of PA for RabGGTase. Therefore, psoromic acid provides a new starting point for the development of selective RabGGTase inhibitors. 相似文献
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Aderholz M Aggarwal MM Akbari H Allport PP Badyal SK Ballagh HC Barth M Baton JP Bingham HH Brucker EB Burnstein RA Campbell JR Cence RJ Chatterjee TK Clayton EF Corrigan G Coutures C DeProspo D Devanand De Wolf EA Faulkner PJ Foeth H Fretter WB Gupta VK Hanlon J Harigel G Harris FA Jabiol MA Jacques P Jain V Jones GT Jones MD Kafka T Kalelkar M Kasper P Kohli JM Koller EL Krawiec RJ Lauko M Lys JE Marage P Milburn RH Miller DB Mittra IS Mobayyen MM Moreels J Morrison DR Myatt G Nailor P 《Physical review D: Particles and fields》1992,45(7):2232-2243
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