ISSN:
1572-9001
Schlagwort(e):
Shape analysis
;
shape group method
;
shape globe folding map
;
macromolecular electron densities
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract Macromolecular shape analysis, an important aspect of the interpretation and prediction of biochemical behavior, pharmaceutical drug action, and the properties of advanced materials, is a task of a high level of complexity, where both global shape features and detailed, local shape features are relevant. The methods developed for the study of shapes of small molecules, in terms of molecular isodensity contours (MIDCOs), are not ideally suited for large molecular systems. In particular, the shape analysis of ab initio quality macromolecular electron densities, obtained by the MEDLA (molecular electron density lego assembler) method, requires a new approach. In this contribution, the adaptation of the earlier shape group approach to the electron densities of large molecules, and two new techniques, the shape globe folding map and the self-avoiding MIDCO methods, will be described.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF02293119
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