✦ LIBER ✦

Conformational analysis of an ionizable polydipeptide

✍ Scribed by W. A. Hiltner; A. J. Hopfinger; A. G. Walton

Publisher: Wiley (John Wiley & Sons)
Year: 1973
Tongue: English
Weight: 261 KB
Volume: 12
Category: Article
ISSN: 0006-3525
DOI: 10.1002/bip.1973.360120114

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

A semi‐empirical conformational energy calculation has been performed on the ionizable polydipeptide poly(Glu‐Ala). The results indicate that; (1)the ionized polymer assumes the lefthanded extended helix conformation is aqueous solution; (2) the poly(Glu‐Ala) extended helix is less stable than that of polyglutamic acid; (3) the unionized polydipeptide will preferentially assume the “β‐helical” conformation (isolated 2~1~ degenerate helix) in aqueous solution. These conclusions are supported by experiment.

📜 SIMILAR VOLUMES

Conformation-Dependent Ionization Energi

Conformation-Dependent Ionization Energies of L-Phenylalanine

✍ Kang Taek Lee; Jiha Sung; Kwang Jun Lee; Young Dong Park; Seong Keun Kim 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 113 KB 👁 2 views

Conformation-Dependent Ionization Energi

Conformation-Dependent Ionization Energies of L-Phenylalanine

✍ Kang Taek Lee; Jiha Sung; Kwang Jun Lee; Young Dong Park; Seong Keun Kim 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 114 KB 👁 2 views

Theoretical analysis of fluoroglycine co

Theoretical analysis of fluoroglycine conformers

✍ Headley, Allan D.; Starnes, Stephen D. 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 185 KB 👁 2 views

Seven different optimized conformers of α-fluoroglycine (H 2 NCHFCOOH) were obtained from ab initio calculations. Some of these conformers are exceptionally stable compared to similar conformers of glycine. Conformers in which the lone pair of electrons on the nitrogen atom are antiperiplanar to the

An improved force field for conformation

An improved force field for conformational analysis of sulfated polysaccharides

✍ Ferro, Dino R.; Pumilia, Paolo; Ragazzi, Massimo 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 344 KB 👁 1 views

A force field to be used in molecular mechanics studies of sulfated polysaccharides with explicit account of water and counterion interactions was derived from the analysis of six crystal structures of sulfated monosaccharide salts. The force field is based on Allinger's MM2, and was developed start

Conformational analysis of the isomers o

Conformational analysis of the isomers of lewisite

✍ Joseph J. Urban; Robert L. von Tersch 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 61 KB 👁 1 views

Chlorovinyldichloroarsine, also known as lewisite, is a powerful vesicant that has been used in the past as a chemical weapon. Its extreme toxicity makes obtaining experimental data to characterize this notorious chemical system very challenging. In this work, ab initio calculations were carried out

Ab initio conformational analysis of cyc

Ab initio conformational analysis of cyclooctane molecule

✍ Rocha, Willian R.; Pliego, Josefredo R.; Resende, Stella M.; Dos Santos, H�lio F 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 259 KB 👁 1 views

The potential energy surface PES for the cyclooctane molecule Ž . was comprehensively investigated at the Hartree᎐Fock HF level of theory employing the 3᎐21G, 6᎐31G, and 6᎐31G U basis sets. Six distinct true minimum Ž . energy structures named B, BB, BC, CROWN, TBC, and TCC , characterized 1 through