中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
学科主题: 物理化学
题名: Exploring the Proton Conductance and Drug Resistance of BM2 Channel through Molecular Dynamics Simulations and Free Energy Calculations at Different pH Conditions
作者: Zhang, Yuxin1;  Shen, Hujun1;  Zhang, Mingbo2;  Li, Guohui1
通讯作者: 李国辉
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2013-01-31
DOI: 10.1021/jp309682t
卷: 117, 期:4, 页:982-988
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1106
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 1,1
研究领域[WOS]: Chemistry
英文摘要: BM2 channel plays an important role in the replication of influenza virus B. However, few studies attempt to investigate the mechanism of the proton conductance in BM2 channel, as well as the drug resistance of the BM2 channel. The first experimental structure of the BM2 protein channel has recently been solved, enabling us to theoretically study BM2 systems with different protonation states of histidine. By performing molecular dynamics simulations on the BM2 systems with different protonation states of four His 19 residues, we provided our understanding of the structure, dynamics, and drug resistance of the BM2 channel. In general, the results of our study and other investigations both have demonstrated that whether the BM2 channel adopts an open or a closed form depends on the protonation state of His19. Meanwhile, we discovered that a drug (amantadine) was unable to enter into the center of the BM2 channel even at a low pH condition probably due to the number of hydrophilic residues of the BM2 channel. Finally, potentials of mean force (PMF) calculations were performed for the drug binding BM2 channel, energetically explaining why the BM2 channel exhibited drug resistance to two inhibitors of the AM2 channel, amantadine and rimantadine.
关键词[WOS]: INFLUENZA-A VIRUS ;  ION-CHANNEL ;  B VIRUS ;  BINDING-SITES ;  LIPID-BILAYER ;  MECHANISM ;  AMANTADINE ;  PROTEIN ;  INHIBITION ;  PORE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000314492300003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119453
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
2013OENgvCfJQu.PDF(2157KB)----开放获取View Download

作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Liaoning Univ Tradit Chinese Med, Coll Pharm, Dalian 116600, Peoples R China

Recommended Citation:
Zhang, Yuxin,Shen, Hujun,Zhang, Mingbo,et al. Exploring the Proton Conductance and Drug Resistance of BM2 Channel through Molecular Dynamics Simulations and Free Energy Calculations at Different pH Conditions[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(4):982-988.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhang, Yuxin]'s Articles
 [Shen, Hujun]'s Articles
 [Zhang, Mingbo]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhang, Yuxin]‘s Articles
 [Shen, Hujun]‘s Articles
 [Zhang, Mingbo]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
文件名: 2013OENgvCfJQu.PDF
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace