Peptide Models - XXIV An ab Initio Study on N-formyl-l-prolinamide With Trans Peptide Bond. The Existence or Non-existence of Alpha(l) And Epsilon(l) Conformations /

Peptide Models - XXIV An ab Initio Study on N-formyl-l-prolinamide With Trans Peptide Bond. The Existence or Non-existence of Alpha(l) And Epsilon(l) Conformations /

N-formyl-L-prolinamide was subjected to geometry optimization at three levels of theory: HF/3-21G, HF/6-31G (d) and B3LYP/6-31G (d). At all three levels of computation the global minimum was gamma(L) (inverse gamma-Turn) backbone conformation with two ring-puckered forms "UP" and "DOW...

Teljes leírás

Elmentve itt :
Bibliográfiai részletek
Szerzők: Baldoni Hector A.
Rodriguez Ana M.
Zamora Miguel A.
Zamarbide Graciela N.
Enriz Ricardo D.
Farkas Ödön
Császár Pál
Torday László
Sosa Carlos P.
Jákli Imre
Perczel András
Papp Gyula
Hollósi Miklós
Csizmadia Imre Gyula
Dokumentumtípus: Cikk
Megjelent: 1999
Sorozat:JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 465 No. 1
Tárgyszavak:
Farmakológia és gyógyszerészet
doi:10.1016/S0166-1280(98)00571-5

mtmt:1087425
Online Access:http://publicatio.bibl.u-szeged.hu/28632
Leíró adatok
Tartalmi kivonat:N-formyl-L-prolinamide was subjected to geometry optimization at three levels of theory: HF/3-21G, HF/6-31G (d) and B3LYP/6-31G (d). At all three levels of computation the global minimum was gamma(L) (inverse gamma-Turn) backbone conformation with two ring-puckered forms "UP" and "DOWN". At HF/3-21G level of theory three backbone conformations were found gamma(L), epsilon(L), and alpha(L). At higher levels of theory the epsilon(L), and alpha(L) conformations disappeared. The ''UP'' and ''DOWN'' ring-puckered forms, in the gamma(L) backbone conformation, led to practically identical vibrational spectra at the B3LYP/6-31G (d) level of theory.
Terjedelem/Fizikai jellemzők:79-91
ISSN:0166-1280

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