Refinamiento de estructuras macromoleculares cristalográficas
DOI:
https://doi.org/10.3989/arbor.2015.772n2005Palabras clave:
cálculos rápidos de gradiente, constricciones, factores de estructura, mapas de Fourier, máxima verosimilitud, medio acuoso, minimización, neutrones, optimización, rayos-X, refinamiento, restriccionesResumen
El refinamiento es un paso clave en el proceso de determinación de una estructura cristalográfica al garantizar que la estructura atómica de la macromolécula final represente de la mejor manera posible los datos de difracción. Han hecho falta varias décadas para poder desarrollar nuevos métodos y herramientas computacionales dirigidas a dinamizar esta etapa. En este artículo ofrecemos un breve resumen de los principales hitos en la computación cristalográfica y de los nuevos métodos relevantes para el refinamiento de estructuras.
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