Side-chain conformational analysis of N-formyl-L-asparaginamide and N- acetyl-L-asparagine N-methylamide in their γ(L) backbone conformation

M. A. Berg, S. J. Salpietro, A. Perczel, O. Farkas, I. Csizmadia

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Ab initio molecular computations were carried out on N-formyl-L- asparaginamide at the RHF/3-21G level of theory and N-acetyl-L-asparagine N- methylamide at the RHF/3-21G and RHF/6-31G(d) levels of theory in their γ(L) backbone conformation. All side-chain conformations were explored for the parent amino acid diamide. The propanoic acidamide was used to model the idealized motion of the side-chain. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)127-139
Number of pages13
JournalJournal of Molecular Structure: THEOCHEM
Volume504
DOIs
Publication statusPublished - Jun 12 2000

Fingerprint

Molecular Computers
Diamide
Conformations
Amino Acids
amino acids
Amino acids
N-acetylasparagine

Keywords

  • γ(L) (C- 7(cq)) backbone structure
  • N-Acetyl-asparagine N-Methylamide
  • N-Formyl-L-asparaginamide
  • Propanoic acidamide
  • Side-chain conformation
  • Side-chain model

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

@article{72b70af14d9842dab67a779e03310c14,
title = "Side-chain conformational analysis of N-formyl-L-asparaginamide and N- acetyl-L-asparagine N-methylamide in their γ(L) backbone conformation",
abstract = "Ab initio molecular computations were carried out on N-formyl-L- asparaginamide at the RHF/3-21G level of theory and N-acetyl-L-asparagine N- methylamide at the RHF/3-21G and RHF/6-31G(d) levels of theory in their γ(L) backbone conformation. All side-chain conformations were explored for the parent amino acid diamide. The propanoic acidamide was used to model the idealized motion of the side-chain. (C) 2000 Elsevier Science B.V.",
keywords = "γ(L) (C- 7(cq)) backbone structure, N-Acetyl-asparagine N-Methylamide, N-Formyl-L-asparaginamide, Propanoic acidamide, Side-chain conformation, Side-chain model",
author = "Berg, {M. A.} and Salpietro, {S. J.} and A. Perczel and O. Farkas and I. Csizmadia",
year = "2000",
month = "6",
day = "12",
doi = "10.1016/S0166-1280(00)00360-2",
language = "English",
volume = "504",
pages = "127--139",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",

}

TY - JOUR

T1 - Side-chain conformational analysis of N-formyl-L-asparaginamide and N- acetyl-L-asparagine N-methylamide in their γ(L) backbone conformation

AU - Berg, M. A.

AU - Salpietro, S. J.

AU - Perczel, A.

AU - Farkas, O.

AU - Csizmadia, I.

PY - 2000/6/12

Y1 - 2000/6/12

N2 - Ab initio molecular computations were carried out on N-formyl-L- asparaginamide at the RHF/3-21G level of theory and N-acetyl-L-asparagine N- methylamide at the RHF/3-21G and RHF/6-31G(d) levels of theory in their γ(L) backbone conformation. All side-chain conformations were explored for the parent amino acid diamide. The propanoic acidamide was used to model the idealized motion of the side-chain. (C) 2000 Elsevier Science B.V.

AB - Ab initio molecular computations were carried out on N-formyl-L- asparaginamide at the RHF/3-21G level of theory and N-acetyl-L-asparagine N- methylamide at the RHF/3-21G and RHF/6-31G(d) levels of theory in their γ(L) backbone conformation. All side-chain conformations were explored for the parent amino acid diamide. The propanoic acidamide was used to model the idealized motion of the side-chain. (C) 2000 Elsevier Science B.V.

KW - γ(L) (C- 7(cq)) backbone structure

KW - N-Acetyl-asparagine N-Methylamide

KW - N-Formyl-L-asparaginamide

KW - Propanoic acidamide

KW - Side-chain conformation

KW - Side-chain model

UR - http://www.scopus.com/inward/record.url?scp=0034640751&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034640751&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(00)00360-2

DO - 10.1016/S0166-1280(00)00360-2

M3 - Article

AN - SCOPUS:0034640751

VL - 504

SP - 127

EP - 139

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -