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Molecular insights into the mechanisms of cation-type specific stability and denaturation of poly-l-glutamate: a simulation study

文献类型：期刊论文

作者Shen, Hao1,2; Shen, Xin1,2; Cheng, Wei1,2; Zhang, Feng-Shou1,2,3
刊名MOLECULAR SIMULATION
出版日期2013-09
卷号39页码:842-847
ISSN号0892-7022
关键词poly-l-glutamate cations conformation changes free-energy landscape
DOI10.1080/08927022.2013.773630
英文摘要Cation-induced conformational changes of peptide as a guide to developing insights into human diseases-related proteins have received a lot of attention. The interactions between poly-l-glutamate (PGA) and different cations, including Na+, K+ and Mg2+, respectively, are studied in solvent at a concentration of 1M, and the behaviours of peptide with different cations are investigated. For Na+, an oscillatory stabilising process to -helix PGA is found, in accordance with the uniform free-energy landscape, whereas for K+, an extended -helix structure is formed by the terminal turns, suggesting a weaker attraction to charged head groups. For Mg2+, the bridged charged side chains are responsible for the maximum probability of helix state. These distinct structural changes can be attributed to the different interactions between charged head groups and cations. Both Na+ and K+ are mainly attracted around head groups by direct ion binding while Mg2+ is centrally trapped among adjacent charged head groups. In addition, a surprising shift of the backbone hydrogen bond, from intact state to intermediate state, is observed. This is opposite to the stabilising effect of Na+ around negatively charged head groups.
WOS关键词COIL-HELIX TRANSITION ; CONFORMATIONAL TRANSITION ; DYNAMICS SIMULATIONS ; HOFMEISTER-SERIES ; ENERGY LANDSCAPE ; AMINO-ACID ; SALT ; PROTEINS ; FORCE ; BIOMOLECULES
资助项目National Basic Research Programme of China[2010CB832903]
WOS研究方向Chemistry ; Physics
语种英语
出版者TAYLOR & FRANCIS LTD
WOS记录号WOS:000322697300008
源URL[http://119.78.100.186/handle/113462/57135]  
专题中国科学院近代物理研究所
通讯作者Zhang, Feng-Shou
作者单位1.Beijing Normal Univ, Key Lab Beam Technol & Mat Modificat, Minist Educ, Coll Nucl Sci & Technol, Beijing 100875, Peoples R China
2.Beijing Radiat Ctr, Beijing 100875, Peoples R China
3.Ctr Theoret Nucl Phys, Natl Lab Heavy Ion Accelerator Lanzhou, Lanzhou 730000, Peoples R China
推荐引用方式
GB/T 7714		 Shen, Hao,Shen, Xin,Cheng, Wei,et al. Molecular insights into the mechanisms of cation-type specific stability and denaturation of poly-l-glutamate: a simulation study[J]. MOLECULAR SIMULATION,2013,39:842-847.
APA Shen, Hao,Shen, Xin,Cheng, Wei,&Zhang, Feng-Shou.(2013).Molecular insights into the mechanisms of cation-type specific stability and denaturation of poly-l-glutamate: a simulation study.MOLECULAR SIMULATION,39,842-847.
MLA Shen, Hao,et al."Molecular insights into the mechanisms of cation-type specific stability and denaturation of poly-l-glutamate: a simulation study".MOLECULAR SIMULATION 39(2013):842-847.

入库方式： OAI收割

来源：近代物理研究所

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