ZIB

Treffer pro Seite

Treffer 1 - 2 | 2 Treffer

Sortierung

Digitale Medien

MM2 study on the conformation of N-acetyl-L-amino acid N′-methylamides with aliphatic side chain and their Nα-methyl derivatives (1991)

Hlaváček, Jan ; Matějka, Václav ; C̆ársky, Petr

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 12 (1991), S. 829-838

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: ϕ - ψ maps have been calculated by the MM2(87) potential for the Nα-acetyl derivatives of Gly, Ala, Val, and Tle methylamides and their Nα-methyl substituted derivatives to interpret the 1H NMR and CD spectra of these compounds. From the critical examination of the available theoretical and experimental evidence it follows that in the series of Nα unsubstituted Ala, Val, and Tle derivatives the importance of the second lowest energy conformation (C5) is increased and that eventually it becomes the lowest energy conformation instead of C7eq. With the Nα-methyl substituted Ala and Val derivatives, the lowest energy conformation seems to be C7eq. Performance of MM2(87) was tested for the ϕ - ψ map of the Ala derivative by comparing it with other theoretical data available in the literature.

Zusätzliches Material: 6 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540120707

Permalink

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

Digitale Medien

MM2 study of 20-hydroxy-4,7,13,16-tetraoxa-1,10-diazabicyclo [8,8,3] heneicosane and its formation controlled by hydrogen bonding (1990)

Stibor, Ivan ; Holý, Petr ; Hobza, Pavel ; [weitere]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 11 (1990), S. 837-847

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: A van der Waals-type parameter set has been developed for hydrogen bonding in the MM2(85) force field to reproduce the structures and binding energies of complexes (H2O)2, (CH3OH)2, H3N … H2O, H3N … HOCH3, (CH3)3N … H2O, and HCONH2 … H2O reported in the literature. The MM2(85) force field modified in this way was then applied to the title compound to explain its unexpected stability, unusual properties of its hydroxyl group, and solvent effect on the reaction mechanism in the condensation of Kryptofix 22 ® with epichlorohydrine.

Zusätzliches Material: 9 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540110707

Permalink

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

Treffer 1 - 2 | 2 Treffer