Resolución de estructuras cristalográficas
DOI:
https://doi.org/10.3989/arbor.2015.772n2004Palabras clave:
problema de la fase, constricciones, factores de estructura, mapas de Fourier, métodos de búsqueda, minimización, máxima verosimilitud, optimización, restricciones, rayos-XResumen
La cristalografía proporciona una visión tridimensional de las moléculas a un nivel de detalle atómico, que no sólo resulta muy informativa sino que además puede ser fácil e intuitivamente comprendida por seres tan predominantemente visuales como solemos ser los humanos. Sin embargo, al contrario que la microscopía, esta técnica no ofrece directamente una imagen y el modelo estructural no puede calcularse directamente a partir de los datos de difracción, ya que solamente las intensidades de los rayos difractados y no sus fases son accesibles a la medida experimental. Para determinar la estructura tridimensional las fases deben ser obtenidas por medio de métodos adicionales, bien experimentales o computacionales. Esto constituye el problema de la fase en cristalografía. En este artículo ofreceremos una visión general de los principales hitos en la búsqueda de las fases perdidas.
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