Artículo
Molecular Information Theory Meets Protein Folding
Sánchez Miguel, Ignacio Enrique
; Galpern, Ezequiel Alejandro
; Garibaldi, Martín M.; Ferreiro, Diego
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Fecha de publicación:
11/2022
Editorial:
American Chemical Society
Revista:
Journal of Physical Chemistry B
ISSN:
1520-6106
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We propose an application of molecular information theory to analyze the folding of single domain proteins. We analyze results from various areas of protein science, such as sequence-based potentials, reduced amino acid alphabets, backbone configurational entropy, secondary structure content, residue burial layers, and mutational studies of protein stability changes. We found that the average information contained in the sequences of evolved proteins is very close to the average information needed to specify a fold ∼2.2 ± 0.3 bits/(site·operation). The effective alphabet size in evolved proteins equals the effective number of conformations of a residue in the compact unfolded state at around 5. We calculated an energy-to-information conversion efficiency upon folding of around 50%, lower than the theoretical limit of 70%, but much higher than human-built macroscopic machines. We propose a simple mapping between molecular information theory and energy landscape theory and explore the connections between sequence evolution, configurational entropy, and the energetics of protein folding.
Palabras clave:
folding
,
information theory
,
conformation
,
evolution
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Colecciones
Articulos(IQUIBICEN)
Articulos de INSTITUTO DE QUIMICA BIOLOGICA DE LA FACULTAD DE CS. EXACTAS Y NATURALES
Articulos de INSTITUTO DE QUIMICA BIOLOGICA DE LA FACULTAD DE CS. EXACTAS Y NATURALES
Citación
Sánchez Miguel, Ignacio Enrique; Galpern, Ezequiel Alejandro; Garibaldi, Martín M.; Ferreiro, Diego; Molecular Information Theory Meets Protein Folding; American Chemical Society; Journal of Physical Chemistry B; 126; 43; 11-2022; 8655-8668
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