Toward a computed peptide structure database

The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database

Gregory A. Chass, Michelle A. Sahai, Jacqueline M.S. Law, Sándor Lovas, Ödön Farkas, Andras Perczel, Jean Louis Rivail, Imre G. Csizmadia

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

With the construction and implementation of a logical and standardized numbering of atomic nuclei, to define mono-, di-, and oligo-peptide systems, automation of input file generation and data extraction could greatly improve the efficiency of the search for the structural energy minima on the potential energy hypersurface of these systems. The internal hierarchy of the database covering constitutional structures, protective groups, levels of theory, and basis sets used, as well as the variety of possible conformations, is also discussed.

Original languageEnglish (US)
Pages (from-to)933-968
Number of pages36
JournalInternational Journal of Quantum Chemistry
Volume90
Issue number2
DOIs
StatePublished - Oct 15 2002

Fingerprint

Numbering systems
automation
Potential energy
files
hierarchies
peptides
amino acids
Conformations
coverings
Automation
potential energy
Amino Acids
Peptides
nuclei
energy

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Toward a computed peptide structure database : The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database. / Chass, Gregory A.; Sahai, Michelle A.; Law, Jacqueline M.S.; Lovas, Sándor; Farkas, Ödön; Perczel, Andras; Rivail, Jean Louis; Csizmadia, Imre G.

In: International Journal of Quantum Chemistry, Vol. 90, No. 2, 15.10.2002, p. 933-968.

Research output: Contribution to journalArticle

Chass, Gregory A. ; Sahai, Michelle A. ; Law, Jacqueline M.S. ; Lovas, Sándor ; Farkas, Ödön ; Perczel, Andras ; Rivail, Jean Louis ; Csizmadia, Imre G. / Toward a computed peptide structure database : The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database. In: International Journal of Quantum Chemistry. 2002 ; Vol. 90, No. 2. pp. 933-968.
@article{0a49b10a3cd94d418d1ed568f0d04125,
title = "Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database",
abstract = "With the construction and implementation of a logical and standardized numbering of atomic nuclei, to define mono-, di-, and oligo-peptide systems, automation of input file generation and data extraction could greatly improve the efficiency of the search for the structural energy minima on the potential energy hypersurface of these systems. The internal hierarchy of the database covering constitutional structures, protective groups, levels of theory, and basis sets used, as well as the variety of possible conformations, is also discussed.",
author = "Chass, {Gregory A.} and Sahai, {Michelle A.} and Law, {Jacqueline M.S.} and S{\'a}ndor Lovas and {\"O}d{\"o}n Farkas and Andras Perczel and Rivail, {Jean Louis} and Csizmadia, {Imre G.}",
year = "2002",
month = "10",
day = "15",
doi = "10.1002/qua.947",
language = "English (US)",
volume = "90",
pages = "933--968",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "2",

}

TY - JOUR

T1 - Toward a computed peptide structure database

T2 - The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database

AU - Chass, Gregory A.

AU - Sahai, Michelle A.

AU - Law, Jacqueline M.S.

AU - Lovas, Sándor

AU - Farkas, Ödön

AU - Perczel, Andras

AU - Rivail, Jean Louis

AU - Csizmadia, Imre G.

PY - 2002/10/15

Y1 - 2002/10/15

N2 - With the construction and implementation of a logical and standardized numbering of atomic nuclei, to define mono-, di-, and oligo-peptide systems, automation of input file generation and data extraction could greatly improve the efficiency of the search for the structural energy minima on the potential energy hypersurface of these systems. The internal hierarchy of the database covering constitutional structures, protective groups, levels of theory, and basis sets used, as well as the variety of possible conformations, is also discussed.

AB - With the construction and implementation of a logical and standardized numbering of atomic nuclei, to define mono-, di-, and oligo-peptide systems, automation of input file generation and data extraction could greatly improve the efficiency of the search for the structural energy minima on the potential energy hypersurface of these systems. The internal hierarchy of the database covering constitutional structures, protective groups, levels of theory, and basis sets used, as well as the variety of possible conformations, is also discussed.

UR - http://www.scopus.com/inward/record.url?scp=0037108182&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037108182&partnerID=8YFLogxK

U2 - 10.1002/qua.947

DO - 10.1002/qua.947

M3 - Article

VL - 90

SP - 933

EP - 968

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 2

ER -