THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS

ABSTRACT The effect of intramolecular hydrogen bond (H-bond) interactions in the cis - trans isomerization of the amino acids such as, cysteine, serine, threonine and valine have been studied using density functional theory method. Our calculations have shown that the geometrical parameters are sign...

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Autor principal:	Paranthaman,Selvarengan
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2018
Materias:	cis-trans isomerization H-bonds barrier energy amino acids Fourier decomposition potential density functional theory
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000304041
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spelling	oai:scielo:S0717-970720180003040412018-10-03THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDSParanthaman,Selvarengan cis-trans isomerization H-bonds barrier energy amino acids Fourier decomposition potential density functional theory ABSTRACT The effect of intramolecular hydrogen bond (H-bond) interactions in the cis - trans isomerization of the amino acids such as, cysteine, serine, threonine and valine have been studied using density functional theory method. Our calculations have shown that the geometrical parameters are significantly changed during the isomerization process. This is due to the presence of intramolecular H-bonds within main chain or in between side chain and main chain. The barrier energies have been calculated for isomerization process in all the amino acids, which is more for cysteine and less for valine. The Fourier decomposition potential has been obtained for the above named amino acids which show that V2 potential has higher value. The vibrational frequency analysis has been carried out for the cis and trans forms of cysteine, serine, threonine and valine amino acids and the results are discussed.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.63 n.3 20182018-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000304041en10.4067/s0717-97072018000304041
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	cis-trans isomerization H-bonds barrier energy amino acids Fourier decomposition potential density functional theory
spellingShingle	cis-trans isomerization H-bonds barrier energy amino acids Fourier decomposition potential density functional theory Paranthaman,Selvarengan THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS
description	ABSTRACT The effect of intramolecular hydrogen bond (H-bond) interactions in the cis - trans isomerization of the amino acids such as, cysteine, serine, threonine and valine have been studied using density functional theory method. Our calculations have shown that the geometrical parameters are significantly changed during the isomerization process. This is due to the presence of intramolecular H-bonds within main chain or in between side chain and main chain. The barrier energies have been calculated for isomerization process in all the amino acids, which is more for cysteine and less for valine. The Fourier decomposition potential has been obtained for the above named amino acids which show that V2 potential has higher value. The vibrational frequency analysis has been carried out for the cis and trans forms of cysteine, serine, threonine and valine amino acids and the results are discussed.
author	Paranthaman,Selvarengan
author_facet	Paranthaman,Selvarengan
author_sort	Paranthaman,Selvarengan
title	THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS
title_short	THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS
title_full	THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS
title_fullStr	THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS
title_full_unstemmed	THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS
title_sort	effect of intramolecular h-bond interactions in the isomerization process in amino acids
publisher	Sociedad Chilena de Química
publishDate	2018
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000304041
work_keys_str_mv	AT paranthamanselvarengan theeffectofintramolecularhbondinteractionsintheisomerizationprocessinaminoacids AT paranthamanselvarengan effectofintramolecularhbondinteractionsintheisomerizationprocessinaminoacids
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THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS

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