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MNDO effective charge model study of conformations of zwitterionic and neutral forms of glycine, alanine and serine in the gas phase and in solution

✍ Scribed by Osamu Kikuchi; Toru Natsui; Teruya Kozaki

Book ID: 113257157
Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 673 KB
Volume: 207
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(90)85158-j

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The conformation of the L-alanine zwitterion (ALAZ) in aqueous solution was examined by an ab initio MO method including the solvent effect with the generalized Born (GB) equation. The geometry optimization with the 6-31++G\* basis set gave the (, ) = (80, 8) conformation as the most stable conforma