Accessing gap-junction channel structure-function relationships through molecular modeling and simulations
| Autor: | F. Villanelo, Yerko Escalona, Tomas Perez-Acle, Jose A. Garate, Claudia Pareja-Barrueto, I. M. Skerrett |
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| Rok vydání: | 2017 |
| Předmět: |
Models
Molecular 0301 basic medicine Structure and function Molecular model Connexin Molecular simulation Review Biology Connexins Structure-Activity Relationship 03 medical and health sciences medicine Animals Humans Computer Simulation Gap-junction channels Electrical synapse Homology modeling Binding Sites Structure function Gap junction Gap Junctions Cell Biology Hemichannels Cell biology 030104 developmental biology medicine.anatomical_structure Calcium Gap junction channel |
| Zdroj: | BMC Cell Biology |
| ISSN: | 1471-2121 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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