...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Folding free-energy landscape of villin headpiece subdomain from molecular dynamics simulations
【24h】

Folding free-energy landscape of villin headpiece subdomain from molecular dynamics simulations

机译：维尔林头饰子域的折叠自由能景观的分子动力学模拟

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

High-accuracy ab initio folding has remained an elusive objective despite decades of effort. To explore the folding landscape of villin headpiece subdomain HP35, we conducted two sets of replica exchange molecular dynamics for 200 ns each and three sets of conventional microsecond-long molecular dynamics simulations, using AMBER FF03 force field and a generalized-Born solvation model. The protein folded consistently to the native state; the lowest C_α-rmsd from the x-ray structure was 0.46 A, and the C_α-rmsd of the center of the most populated cluster was 1.78 A at 300 K. ab initio simulations have previously not reached this level. The folding landscape of HP35 can be partitioned into the native, denatured, and two intermediate-state regions. The native state is separated from the major folding intermediate state by a small barrier, whereas a large barrier exists between the major folding intermediate and the denatured states. The melting temperature T_m = 339 K extracted from the heat-capacity profile was in close agreement with the experimentally derived T_m = 342 K. A comprehensive picture of the kinetics and thermodynamics of HP35 folding emerges when the results from replica exchange and conventional molecular dynamics simulations are combined.
机译：尽管经过数十年的努力，高精度的从头算起折叠仍然是一个难以实现的目标。为了探索villin头戴式子域HP35的折叠景观，我们使用AMBER FF03力场和广义Born溶剂化模型进行了两组每组200 ns的副本交换分子动力学和三组常规的微秒长分子动力学模拟。蛋白质始终折叠到天然状态。从X射线结构得出的最低C_α-rmsd为0.46 A，而在300 K时，人口最多的群集中心的C_α-rmsd为1.78A。从头计算，以前从未达到此水平。 HP35的折叠状态可以分为原始状态，变性状态和两个中间状态区域。天然状态通过小的障碍与主要折叠的中间状态隔开，而在主要折叠中间体和变性状态之间存在较大的障碍。从热容曲线中提取的熔融温度T_m = 339 K与实验得出的T_m = 342 K十分吻合。当复制品交换和常规分子动力学模拟的结果出现时，HP35折叠动力学和热力学的综合图景出现了。被结合。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号