期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 90, 期 2, 页码 933-968出版社
WILEY-BLACKWELL
DOI: 10.1002/qua.947
关键词
peptide computations; atomic numbering; protein folding; internal coordinates; database internal hierarchy; ab initio
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. (C) 2002 Wiley Periodicals, Inc.
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