Abstract
A standardized numbering system has been developed to define the relative spatial orientation of all constituent atomic nuclei in model peptide systems. The system is expected to improve efficiency in the formulation of initial structural estimates and analysis of the results emerging from molecular orbital computations on oligopeptides, catalogued in a database. This standard provides each peptide residue with a numeric definition of its own, enabling the numerical differentiation of individual residues in a peptide chain; without the use of visualization tools. The standardized method was used in effective geometry optimizations of selected conformers of selected peptides. Such an arrangement facilitates automation of data generation and proper database management of oligo and polypeptides. The extension from single residues to a variety of oligopeptides is elaborated upon.
| Original language | English |
|---|---|
| Pages (from-to) | 169-218 |
| Number of pages | 50 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 666-667 |
| DOIs | |
| State | Published - Dec 29 2003 |
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All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics
Cite this
A modular numbering system of selected oligopeptides for molecular computations : Using pre-computed amino acid building blocks. / Sahai, Michelle A.; Lovas, Sándor; Chass, Gregory A.; Penke, Botond; Csizmadia, Imre G.
In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 169-218.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A modular numbering system of selected oligopeptides for molecular computations
T2 - Using pre-computed amino acid building blocks
AU - Sahai, Michelle A.
AU - Lovas, Sándor
AU - Chass, Gregory A.
AU - Penke, Botond
AU - Csizmadia, Imre G.
PY - 2003/12/29
Y1 - 2003/12/29
N2 - A standardized numbering system has been developed to define the relative spatial orientation of all constituent atomic nuclei in model peptide systems. The system is expected to improve efficiency in the formulation of initial structural estimates and analysis of the results emerging from molecular orbital computations on oligopeptides, catalogued in a database. This standard provides each peptide residue with a numeric definition of its own, enabling the numerical differentiation of individual residues in a peptide chain; without the use of visualization tools. The standardized method was used in effective geometry optimizations of selected conformers of selected peptides. Such an arrangement facilitates automation of data generation and proper database management of oligo and polypeptides. The extension from single residues to a variety of oligopeptides is elaborated upon.
AB - A standardized numbering system has been developed to define the relative spatial orientation of all constituent atomic nuclei in model peptide systems. The system is expected to improve efficiency in the formulation of initial structural estimates and analysis of the results emerging from molecular orbital computations on oligopeptides, catalogued in a database. This standard provides each peptide residue with a numeric definition of its own, enabling the numerical differentiation of individual residues in a peptide chain; without the use of visualization tools. The standardized method was used in effective geometry optimizations of selected conformers of selected peptides. Such an arrangement facilitates automation of data generation and proper database management of oligo and polypeptides. The extension from single residues to a variety of oligopeptides is elaborated upon.
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UR - http://www.scopus.com/inward/citedby.url?scp=1642533621&partnerID=8YFLogxK
U2 - 10.1016/j.theochem.2003.08.028
DO - 10.1016/j.theochem.2003.08.028
M3 - Article
VL - 666-667
SP - 169
EP - 218
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
ER -