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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)11527-11536
JournalJOURNAL OF PHYSICAL CHEMISTRY A
Volume110
Issue number40
DOIs
Publication statusPublished - 2006
Externally publishedYes

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