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Dinámica estructural de las proteínas libres en difracción.

Milo M Lin¹, Dmitry Shorokhov, Ahmed H Zewail

¹Physical Biology Center for Ultrafast Science and Technology, Arthur Amos Noyes Laboratory for Chemical Physics, California Institute of Technology, Pasadena, California 91125, USA.

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|October 7, 2011

Resumen

Este resumen es generado por máquina.

Se estudió la dinámica del despliegue de proteínas utilizando simulaciones de dinámica molecular. El decaimiento de las hélices alfa y el recocido conformacional en la timosina beta dependen de la magnitud del salto de temperatura.

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Área de la Ciencia:

La biofísica es la biofísica.
Biología Estructural Biología estructural.
Química computacional es la química computacional.

Sus antecedentes:

Las hélices alfa son motivos estructurales clave en las macromoléculas biológicas.
Comprender el plegamiento/despliegue de las proteínas es crucial para la biología molecular.

Objetivo del estudio:

Para dilucidar la dinámica de las transiciones hélice-bobina y el despliegue en la timosina beta ((9) (Tβ ((9)).
Proporcionar una resolución espacio-temporal a escala atómica de las estructuras macromoleculares transitorias.

Principales métodos:

Simulaciones de dinámica molecular convergente en conjunto masivamente distribuidas (DM). simulaciones de dinámica molecular convergente en conjunto.
Simulaciones de difracción de electrones ultrarrápidos (UED) que utilizan funciones de distribución radial.
Análisis utilizando la métrica de contacto de enlace de hidrógeno alfa helicoidal nativa.

Principales resultados:

Se observó la descomposición de los motivos alfa-hélices y el recocido conformacional en Tβ ((9).
Estos procesos ocurren de forma consecutiva o competitiva en función de la magnitud del salto de temperatura.
Las simulaciones de UED y MD proporcionaron información sobre los pasos elementales de interconversión conformacional.

Conclusiones:

El estudio aclara la imagen completa de la dinámica de (des) desarrollo en Tβ ((9).
La magnitud del salto de temperatura dicta la interacción entre el decaimiento de la hélice y el recocido conformacional.