Identification, display, and use of symmetry elements in atomic and electronic structure models.
J Mol Graph Model
; 17(5-6): 255-60, 325-8, 1999.
Article
em En
| MEDLINE
| ID: mdl-10840685
ABSTRACT
Crystallographic symmetry plays an important role in structure determination from diffraction or scattering data, in spectroscopy and in simulations. It is convenient and insightful to integrate the display and use of such symmetry data with data analysis and modeling methods. We outline the integration of a suite of crystallographic algorithms, closely coupled with interactive graphical displays. These include techniques for identifying the unit cell of a solid, for automatically determining space and point group symmetries, for generalized displays of symmetry elements overlaid on structural models, and for construction, editing, and transformation of models subject to symmetry constraints. In addition, electron densities derived from periodic density functional calculations can be symmetrized and displayed with the corresponding symmetry elements. Applications of these various capabilities in crystallographic research are illustrated by topical examples.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Gráficos por Computador
/
Simulação por Computador
/
Modelos Moleculares
Tipo de estudo:
Diagnostic_studies
Limite:
Humans
Idioma:
En
Revista:
J Mol Graph Model
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
1999
Tipo de documento:
Article
País de afiliação:
Estados Unidos