Conformational effects on vibrational frequencies of cysteine and serine

an ab initio study

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

The vibrational frequencies of three conformations of cysteine and serine in the non-ionized form have been evaluated using ab initio methods at the 4-31G* level. The calculated frequencies along with the corresponding potential energy distributions were used to assign the IR spectra of the methyl ester, hydrochloride and zwitterion of cysteine and serine. It was found that the v(CβX) frequency is dependent on the value of X1[CCαCβX] torsional angle. The conformational dependence of some of the frequencies have been highlighted.

Original languageEnglish (US)
Pages (from-to)205-224
Number of pages20
JournalJournal of Molecular Structure: THEOCHEM
Volume305
Issue numberC
DOIs
StatePublished - Mar 10 1994
Externally publishedYes

Fingerprint

cysteine
Vibrational spectra
Serine
Cysteine
Potential energy
Conformations
Esters
zwitterions
hydrochlorides
esters
energy distribution
potential energy

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Conformational effects on vibrational frequencies of cysteine and serine : an ab initio study. / Pilarisetty, Tarakeshwar; Manogaran, S.

In: Journal of Molecular Structure: THEOCHEM, Vol. 305, No. C, 10.03.1994, p. 205-224.

Research output: Contribution to journalArticle

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AB - The vibrational frequencies of three conformations of cysteine and serine in the non-ionized form have been evaluated using ab initio methods at the 4-31G* level. The calculated frequencies along with the corresponding potential energy distributions were used to assign the IR spectra of the methyl ester, hydrochloride and zwitterion of cysteine and serine. It was found that the v(CβX) frequency is dependent on the value of X1[CCαCβX] torsional angle. The conformational dependence of some of the frequencies have been highlighted.

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