Artículo
An analytic ring closure condition for geometrical algorithm to search the conformational space
Fecha de publicación:
24/07/2000
Editorial:
Elsevier Science
Revista:
Journal of Molecular Structure Theochem
ISSN:
0166-1280
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The recently reported geometrical algorithm to search the conformational space (GASCOS) scans conformational space exhaustively using an internal coordinate tree search. Using only geometrical operations and a set of criteria for eliminating chemically unreasonable atomic arrangements, the algorithm generates starting geometries for optimizations by molecular mechanics or by molecular orbital procedures. Up until now GASCOS has been used for linear structures, but an extension to cyclic structures is reported here.
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Articulos(IMIBIO-SL)
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Citación
Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; An analytic ring closure condition for geometrical algorithm to search the conformational space; Elsevier Science; Journal of Molecular Structure Theochem; 507; 1-3; 24-7-2000; 89-95
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