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 language | English (US) |
|---|---|
| Pages (from-to) | 933-968 |
| Number of pages | 36 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 90 |
| Issue number | 2 |
| DOIs | |
| State | Published - Oct 15 2002 |
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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 journal › Article
}
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
AN - SCOPUS:0037108182
VL - 90
SP - 933
EP - 968
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 2
ER -