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PNA versus ADN: efectos de las fluctuaciones estructurales en la estructura electrónica y los mecanismos de

Elizabeth Hatcher¹, Alexander Balaeff, Shahar Keinan

¹Department of Chemistry, Duke University, French Family Science Center, Durham, North Carolina 27708, USA.

Journal of the American Chemical Society

|August 13, 2008

Resumen

Las fluctuaciones estructurales impactan significativamente la transferencia de carga en el ADN y el ácido nucleico peptídico (PNA). Incluso los fragmentos cortos muestran deslocalización de electrones, lo que sugiere que los mecanismos de transferencia combinada son importantes. El PNA y el PNA.

Área de la Ciencia:

La biofísica es la biofísica.
Química computacional es la química computacional.
Biología Molecular Biología Molecular

Sus antecedentes:

La transferencia de carga es crucial para los procesos biológicos.
La comprensión del transporte de carga en el ADN y el PNA es clave para desarrollar una nueva electrónica molecular y terapéutica.
La dinámica estructural puede influir significativamente en las propiedades electrónicas.

Objetivo del estudio:

Investigar la influencia de las fluctuaciones estructurales en la eficiencia de transferencia de carga en el ADN de doble cadena y el ácido nucleico peptídico (PNA).
Para aclarar los mecanismos que rigen la deslocalización de carga dentro de estos sistemas biomoleculares.
Para comparar las propiedades de transferencia de carga de ADN y PNA.

Principales métodos:

Se emplearon cálculos combinados de dinámica molecular (DM) y cálculos químicos cuánticos.
El análisis se centró en una secuencia de ADN / PNA palindrómica con donantes / aceptadores de guanina y puentes de adenina.
Se realizaron cálculos de estructura electrónica en instantáneas individuales de MD.

Principales resultados:

Se observó una población electrónica orbital de frontera significativa en el puente de adenina en ~ 10% de las estructuras analizadas.
Se descubrió que la deslocalización de la densidad de electrones estaba cerrada por fluctuaciones en la estructura de enlaces conjugados de las bases nucleicas.
El PNA exhibió una mayor flexibilidad en comparación con el ADN.

Conclusiones:

Tanto el salto térmico como los mecanismos de superecambio probablemente contribuyen a la transferencia de carga en fragmentos cortos de ADN / PNA.
Las fluctuaciones estructurales juegan un papel crítico en la modulación de la carga de transporte.
Se predice que la mayor flexibilidad de PNA mejorará las tasas de transferencia de carga en comparación con el ADN.

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