Accessing gap-junction channel structure-function relationships through molecular modeling and simulations
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- 作者：F. Villanelo ; Y. Escalona ; C. Pareja-Barrueto ; J. A. Garate…
- 关键词：KeywordConnexins ; Hemichannels ; Gap ; junction channels ; Structure and function ; Molecular simulation ; Homology modeling
- 刊名：BMC Cell Biology
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：18
- 期：1-supp
- 全文大小：3460KB
- 刊物主题：Cell Biology; Biological Microscopy; Life Sciences, general;
- 出版者：BioMed Central
- ISSN：1471-2121
- 卷排序：18
文摘
BackgroundGap 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.