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Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database
Author(s) -
Chass Gregory A.,
Sahai Michelle A.,
Law Jacqueline M. S.,
Lovas Sandor,
Farkas Ödön,
Perczel Andras,
Rivail JeanLouis,
Csizmadia Imre G.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.947
Subject(s) - numbering , hierarchy , database , maxima and minima , computer science , peptide , chemistry , mathematics , programming language , mathematical analysis , economics , market economy , biochemistry
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. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002