Conformational effects on vibrational frequencies of cysteine and serine: an ab initio study

P. Tarakeshwar; S. Manogaran

doi:10.1016/0166-1280(94)80157-6

Conformational effects on vibrational frequencies of cysteine and serine: an ab initio study

P. Tarakeshwar, S. Manogaran

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45 Scopus citations

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(C_βX) frequency is dependent on the value of X₁[CC_αC_βX] torsional angle. The conformational dependence of some of the frequencies have been highlighted.

Original language	English (US)
Pages (from-to)	205-224
Number of pages	20
Journal	Journal of Molecular Structure: THEOCHEM
Volume	305
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(94)80157-6
State	Published - Mar 10 1994
Externally published	Yes

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/0166-1280(94)80157-6

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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.",

author = "P. Tarakeshwar and S. Manogaran",

year = "1994",

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AU - Manogaran, S.

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Y1 - 1994/3/10

N2 - 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.

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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JF - Journal of Molecular Structure: THEOCHEM

IS - C

ER -

Conformational effects on vibrational frequencies of cysteine and serine: an ab initio study

Abstract

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