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

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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
Issue number2
Publication statusPublished - Oct 15 2002


All Science Journal Classification (ASJC) codes

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

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