Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution

Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution

The conformational behavior of the title compounds has been investigated by Hartree-Fock, MP2, and DFT computations on the most significant structures related to variations of the backbone dihedral angles, cis/trans isomerism around the peptide bond, and diastereoisomeric puckering of the pyrrolidin...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 23(2002), 3 vom: 01. Feb., Seite 341-50
1. Verfasser: Benzi, Caterina (VerfasserIn)
Weitere Verfasser: Improta, Roberto, Scalmani, Giovanni, Barone, Vincenzo
Format: Aufsatz
Sprache:English
Veröffentlicht: 2002
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Dipeptides Solvents Proline 9DLQ4CIU6V Hydroxyproline RMB44WO89X