01919nab a2200313 i 4500 publ28586 20231107095036.0 231107s2002 hu o 0|| Angol d 1434-6060 10.1140/epjd/e2002-00148-5 doi 2771 mtmt SZTE Publicatio Repozitórium hun Angol Koo J. C. P. N-acetyl-l-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bonding [elektronikus dokumentum] / Koo J. C. P. 2002 499-511 EUROPEAN PHYSICAL JOURNAL D 20 No. 3 In this study, we generated and analyzed the side-chain conformational potential energy hyper-surfaces for each of the nine possible backbone conformers for N-acetyl-L-aspartic acid-N' methylamide. We found a total of 27 out of the 81 possible conformers optimized at the B3LYP/6-31G(d) level of theory. The relative energies, as well as the stabilization energies exerted by the side-chain on the backbone, have been calculated for each of the 27 optimized conformers at this level of theory. Various backbone-backbone (N-(HO)-O-...=C) and backbone-side-chain (N-(HO)-O-...=C; N-(HOH)-O-...) hydrogen bonds were analyzed. The appearance of the notoriously absent epsilon(L) backbone conformer may be attributed to such side-chain-backbone (SC/BB) and backbone-backbone (BB/BB) hydrogen bonds. Kémiai tudományok Klinikai orvostan Chasse Gregory Adam aut Perczel András aut Farkas Ödön aut Varró András aut Torday László aut Papp Gyula aut Csizmadia Imre Gyula aut http://publicatio.bibl.u-szeged.hu/28586/1/N-acetyl-L-asparticacid-N-methylamidewithside-chainorientationcapableofexternalhydrogenbonding.pdf Dokumentum-elérés