乐胖代购免代理版

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This work presents a strategy to identify low\u2010energy conformers using arginine as an example by means of a force\u2010field based conformational search in combination with high\u2010level geometry optimizations (RI\u2010MP2\/TZVPP+). The methods used for various stages in the conformational search strategy are shown and various pitfalls are discussed. We can show that electronic energies calculated on a DFT level of theory with standard exchange\u2010correlation functionals strongly underestimate the intramolecular stabilization resulting from stacked orientations of the guanidine and carbonyl moiety of arginine due to the deficiency of DFT to describe dispersion effects. In this case by usage of electron correlation methods, low energy conformers comprising stacked arrangements that are counterintuitive become favorable. \u00a9 2007 Wiley Periodicals, Inc. J Comput Chem, 2008<\/jats:p>","DOI":"10.1002\/jcc.20798","type":"journal-article","created":{"date-parts":[[2007,7,13]],"date-time":"2007-07-13T16:16:42Z","timestamp":1184343402000},"page":"407-415","source":"Crossref","is-referenced-by-count":31,"title":["Conformational analysis of arginine in gas phase\u2014A strategy for scanning the potential energy surface effectively"],"prefix":"10.1002","volume":"29","author":[{"given":"Sebastian","family":"Schlund","sequence":"first","affiliation":[]},{"given":"Robert","family":"M\u00fcller","sequence":"additional","affiliation":[]},{"given":"Carsten","family":"Gra\u03b2mann","sequence":"additional","affiliation":[]},{"given":"Bernd","family":"Engels","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2007,7,13]]},"reference":[{"key":"e_1_2_5_2_2","author":"Schlund S.","journal-title":"Chem Eur J"},{"key":"e_1_2_5_2_3","doi-asserted-by":"publisher","DOI":"10.1021\/ja052536w"},{"key":"e_1_2_5_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr040603j"},{"key":"e_1_2_5_3_3","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(02)00256-4"},{"key":"e_1_2_5_3_4","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(02)00258-8"},{"key":"e_1_2_5_3_5","doi-asserted-by":"publisher","DOI":"10.1039\/b009041g"},{"key":"e_1_2_5_3_6","doi-asserted-by":"publisher","DOI":"10.1016\/S1367-5931(99)00034-4"},{"key":"e_1_2_5_3_7","doi-asserted-by":"publisher","DOI":"10.1016\/S1367-5931(97)80041-5"},{"key":"e_1_2_5_3_8","volume-title":"Supramolecular Chemistry of Anions","author":"Bianchi A.","year":"1997"},{"key":"e_1_2_5_3_9","doi-asserted-by":"publisher","DOI":"10.1021\/cr9603845"},{"key":"e_1_2_5_3_10","doi-asserted-by":"publisher","DOI":"10.1007\/3-540-58800-0_19"},{"key":"e_1_2_5_3_11","doi-asserted-by":"publisher","DOI":"10.1002\/352760572X"},{"key":"e_1_2_5_4_2","doi-asserted-by":"crossref","first-page":"2623","DOI":"10.1039\/a902404b","volume":"2","author":"Maksi\u00e6 Z. 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