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Polo del Conocimiento
Article . 2024 . Peer-reviewed
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Estimación de la entropía durante la transición conformacional del lazo 36 de la hemaglutinina

Authors: Klever David Cajamarca Sacta; Laura Esther Muñoz Escobar; Sandra Elizabeth Tenelanda Cudco; Norma Isabel Allauca Sandoval;

Estimación de la entropía durante la transición conformacional del lazo 36 de la hemaglutinina

Abstract

La evolución de la entropía durante la transición entre las conformaciones no-fusogénica y fusogénica del lazo 36 de la cadena HA2 de la Hemaglutinina ha sido estudiada utilizando trayectorias de simulaciones de dinámica molecular y la llamada aproximación quasi-armónica. Para el cálculo de la entropía de las conformaciones intermedias se aplicó un análisis de componentes principales al conjunto de estructuras asociadas a cada conformación. Las varianzas de estas componentes principales pueden considerarse asociadas a un conjunto de osciladores independientes cuya entropía puede calcularse. Los valores de entropía obtenidos se encuentran en el orden de 17 kcal/mol K, los cuales son mayores en un orden de magnitud a los resultados obtenidos en trabajos anteriores. Adicionalmente, se comprobó que el término -TS contribuye de forma no despreciable a la energía libre. El término de energía interna se estimó a partir del promedio sobre el ensamble, aplicado sobre las trayectorias de dinámica molecular de equilibrarían para cada conformación intermedia, como resultado la altura de la barrera energética para la transición se estimó en 189.75 kcal/mol.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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