Accessing gap-junction channel structure-function relationships through molecular modeling and simulations

F. Villanelo, Y. Escalona, C. Pareja-Barrueto, J. A. Garate, I. M. Skerrett, T. Perez-Acle

Resultado de la investigación: Review article

4 Citas (Scopus)

Resumen

Background: Gap junction channels (GJCs) are massive protein channels connecting the cytoplasm of adjacent cells. These channels allow intercellular transfer of molecules up to ~1 kDa, including water, ions and other metabolites. Unveiling structure-function relationships coded into the molecular architecture of these channels is necessary to gain insight on their vast biological function including electrical synapse, inflammation, development and tissular homeostasis. From early works, computational methods have been critical to analyze and interpret experimental observations. Upon the availability of crystallographic structures, molecular modeling and simulations have become a valuable tool to assess structure-function relationships in GJCs. Modeling different connexin isoforms, simulating the transport process, and exploring molecular variants, have provided new hypotheses and out-of-the-box approaches to the study of these important channels. Methods: Here, we review foundational structural studies and recent developments on GJCs using molecular modeling and simulation techniques, highlighting the methods and the cross-talk with experimental evidence. Results and discussion: By comparing results obtained by molecular modeling and simulations techniques with structural and functional information obtained from both recent literature and structural databases, we provide a critical assesment of structure-function relationships that can be obtained from the junction between theoretical and experimental evidence.

Idioma originalEnglish
Número de artículo5
PublicaciónBMC Cell Biology
Volumen18
DOI
EstadoPublished - 17 ene 2017

Huella dactilar

Gap Junctions
Connexins
Electrical Synapses
Molecular Structure
Protein Isoforms
Cytoplasm
Homeostasis
Databases
Ions
Inflammation
Water

ASJC Scopus subject areas

  • Cell Biology

Citar esto

Villanelo, F., Escalona, Y., Pareja-Barrueto, C., Garate, J. A., Skerrett, I. M., & Perez-Acle, T. (2017). Accessing gap-junction channel structure-function relationships through molecular modeling and simulations. BMC Cell Biology, 18, [5]. https://doi.org/10.1186/s12860-016-0121-9
Villanelo, F. ; Escalona, Y. ; Pareja-Barrueto, C. ; Garate, J. A. ; Skerrett, I. M. ; Perez-Acle, T. / Accessing gap-junction channel structure-function relationships through molecular modeling and simulations. En: BMC Cell Biology. 2017 ; Vol. 18.
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abstract = "Background: Gap junction channels (GJCs) are massive protein channels connecting the cytoplasm of adjacent cells. These channels allow intercellular transfer of molecules up to ~1 kDa, including water, ions and other metabolites. Unveiling structure-function relationships coded into the molecular architecture of these channels is necessary to gain insight on their vast biological function including electrical synapse, inflammation, development and tissular homeostasis. From early works, computational methods have been critical to analyze and interpret experimental observations. Upon the availability of crystallographic structures, molecular modeling and simulations have become a valuable tool to assess structure-function relationships in GJCs. Modeling different connexin isoforms, simulating the transport process, and exploring molecular variants, have provided new hypotheses and out-of-the-box approaches to the study of these important channels. Methods: Here, we review foundational structural studies and recent developments on GJCs using molecular modeling and simulation techniques, highlighting the methods and the cross-talk with experimental evidence. Results and discussion: By comparing results obtained by molecular modeling and simulations techniques with structural and functional information obtained from both recent literature and structural databases, we provide a critical assesment of structure-function relationships that can be obtained from the junction between theoretical and experimental evidence.",
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Villanelo, F, Escalona, Y, Pareja-Barrueto, C, Garate, JA, Skerrett, IM & Perez-Acle, T 2017, 'Accessing gap-junction channel structure-function relationships through molecular modeling and simulations', BMC Cell Biology, vol. 18, 5. https://doi.org/10.1186/s12860-016-0121-9

Accessing gap-junction channel structure-function relationships through molecular modeling and simulations. / Villanelo, F.; Escalona, Y.; Pareja-Barrueto, C.; Garate, J. A.; Skerrett, I. M.; Perez-Acle, T.

En: BMC Cell Biology, Vol. 18, 5, 17.01.2017.

Resultado de la investigación: Review article

TY - JOUR

T1 - Accessing gap-junction channel structure-function relationships through molecular modeling and simulations

AU - Villanelo, F.

AU - Escalona, Y.

AU - Pareja-Barrueto, C.

AU - Garate, J. A.

AU - Skerrett, I. M.

AU - Perez-Acle, T.

PY - 2017/1/17

Y1 - 2017/1/17

N2 - Background: Gap junction channels (GJCs) are massive protein channels connecting the cytoplasm of adjacent cells. These channels allow intercellular transfer of molecules up to ~1 kDa, including water, ions and other metabolites. Unveiling structure-function relationships coded into the molecular architecture of these channels is necessary to gain insight on their vast biological function including electrical synapse, inflammation, development and tissular homeostasis. From early works, computational methods have been critical to analyze and interpret experimental observations. Upon the availability of crystallographic structures, molecular modeling and simulations have become a valuable tool to assess structure-function relationships in GJCs. Modeling different connexin isoforms, simulating the transport process, and exploring molecular variants, have provided new hypotheses and out-of-the-box approaches to the study of these important channels. Methods: Here, we review foundational structural studies and recent developments on GJCs using molecular modeling and simulation techniques, highlighting the methods and the cross-talk with experimental evidence. Results and discussion: By comparing results obtained by molecular modeling and simulations techniques with structural and functional information obtained from both recent literature and structural databases, we provide a critical assesment of structure-function relationships that can be obtained from the junction between theoretical and experimental evidence.

AB - Background: Gap junction channels (GJCs) are massive protein channels connecting the cytoplasm of adjacent cells. These channels allow intercellular transfer of molecules up to ~1 kDa, including water, ions and other metabolites. Unveiling structure-function relationships coded into the molecular architecture of these channels is necessary to gain insight on their vast biological function including electrical synapse, inflammation, development and tissular homeostasis. From early works, computational methods have been critical to analyze and interpret experimental observations. Upon the availability of crystallographic structures, molecular modeling and simulations have become a valuable tool to assess structure-function relationships in GJCs. Modeling different connexin isoforms, simulating the transport process, and exploring molecular variants, have provided new hypotheses and out-of-the-box approaches to the study of these important channels. Methods: Here, we review foundational structural studies and recent developments on GJCs using molecular modeling and simulation techniques, highlighting the methods and the cross-talk with experimental evidence. Results and discussion: By comparing results obtained by molecular modeling and simulations techniques with structural and functional information obtained from both recent literature and structural databases, we provide a critical assesment of structure-function relationships that can be obtained from the junction between theoretical and experimental evidence.

KW - Connexins

KW - Gap-junction channels

KW - Hemichannels

KW - Homology modeling

KW - Molecular simulation

KW - Structure and function

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DO - 10.1186/s12860-016-0121-9

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JO - BMC Cell Biology

JF - BMC Cell Biology

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