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ERIC Number: EJ1304911
Record Type: Journal
Publication Date: 2021-Aug
Pages: 5
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: N/A
Computer-Assisted Conformational Analysis of Small Molecules Using VEGA ZZ, a Freely Available Software Program, as an Introduction to Molecular Modeling
Soule`re, Laurent
Journal of Chemical Education, v98 n8 p2709-2713 Aug 2021
We report a molecular modeling study for undergraduate students aimed at carrying out an analysis of small molecules using a systematic conformational search with VEGA ZZ, a freely available software program. Conformational analyses were performed using a systematic search based on variations of torsion angles. First, the conformations of n-butane were characterized from its energetic diagram, showing the "anti/gauche" conformations as well as the unfavorable eclipsed conformations. A similar conformation analysis of buta-1,3-diene illustrated the mesomeric effect, leading to the preferential s-"cis"/s-"trans" conformations. Then, using the same approach, the conformational study of ethane-1,2-diol gave access to conformations with an intramolecular hydrogen bond. Another example of conformational analysis was the investigation of a cyclic acetal, in chair conformation, showing a preferential conformation with the equatorial substituent, rather than the axial substituent that results from unfavorable 1,3-diaxialinteractions. Finally, a study of the amino acid derivative "N"-acetyl-"N'"-methyl-L-alanylamide revealed the planar amide functional group. For this example, the analysis, again using the systematic conformational search, was based on the variation of [phi]/[psi] torsion angles, exemplifying these important angles in protein conformations.
Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Research
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A