First-principle computational study on the full conformational space of L-threonine diamide, the energetic stability of cis and trans isomers

Michelle Sahai; Szilard N. Fejer; Bela Viskolcz; Emil F. Pai; Imre G. Csizmadia

doi:10.1021/jp0680488

First-principle computational study on the full conformational space of L-threonine diamide, the energetic stability of cis and trans isomers

Michelle Sahai
, Szilard N. Fejer
, Bela Viskolcz
, Emil F. Pai
, Imre G. Csizmadia

School of Life and Health Sciences

Research output: Contribution to journal › Article › peer-review

Abstract

First-principle computations were carried out on the conformational space of trans and cis peptide bond isomers of HCO-Thr-NH2. Using the concept of multidimensional conformational analysis (MDCA), geometry optimizations were performed at the B3LYP/6-31G(

Original language	English
Pages (from-to)	11527-11536
Journal	JOURNAL OF PHYSICAL CHEMISTRY A
Volume	110
Issue number	40
DOIs	https://doi.org/10.1021/jp0680488
Publication status	Published - 2006

Access to Document

10.1021/jp0680488

http://dx.doi.org/10.1021/jp0680488

Cite this

@article{37448d14169540a695fcddf2546752f3,

title = "First-principle computational study on the full conformational space of L-threonine diamide, the energetic stability of cis and trans isomers",

abstract = "First-principle computations were carried out on the conformational space of trans and cis peptide bond isomers of HCO-Thr-NH2. Using the concept of multidimensional conformational analysis (MDCA), geometry optimizations were performed at the B3LYP/6-31G(",

author = "Michelle Sahai and Fejer, \{Szilard N.\} and Bela Viskolcz and Pai, \{Emil F.\} and Csizmadia, \{Imre G.\}",

year = "2006",

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volume = "110",

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journal = "JOURNAL OF PHYSICAL CHEMISTRY A",

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publisher = "American Chemical Society",

number = "40",

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T1 - First-principle computational study on the full conformational space of L-threonine diamide, the energetic stability of cis and trans isomers

AU - Sahai, Michelle

AU - Fejer, Szilard N.

AU - Viskolcz, Bela

AU - Pai, Emil F.

AU - Csizmadia, Imre G.

PY - 2006

Y1 - 2006

N2 - First-principle computations were carried out on the conformational space of trans and cis peptide bond isomers of HCO-Thr-NH2. Using the concept of multidimensional conformational analysis (MDCA), geometry optimizations were performed at the B3LYP/6-31G(

AB - First-principle computations were carried out on the conformational space of trans and cis peptide bond isomers of HCO-Thr-NH2. Using the concept of multidimensional conformational analysis (MDCA), geometry optimizations were performed at the B3LYP/6-31G(

U2 - 10.1021/jp0680488

DO - 10.1021/jp0680488

M3 - Article

SN - 1089-5639

VL - 110

SP - 11527

EP - 11536

JO - JOURNAL OF PHYSICAL CHEMISTRY A

JF - JOURNAL OF PHYSICAL CHEMISTRY A

IS - 40

ER -