• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Molecular Biology >DECOMPOSITION OF INTERACTION FREE ENERGIES IN PROTEINS AND OTHER COMPLEX SYSTEMS
【24h】

DECOMPOSITION OF INTERACTION FREE ENERGIES IN PROTEINS AND OTHER COMPLEX SYSTEMS

机译：蛋白质和其他复杂系统中相互作用自由能的分解

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

A recent analysis by Mark and van Gunsteren has questioned the validity of separating different free energy components in proteins, or indeed in any complex system. The separability of free energy terms is re-examined from both a theoretical and a numerical perspective. Using a power series expansion of the free energy, it is found that the leading terms are free energy components that arise from individual contributions to the Hamiltonian (''in situ'' free energies). The energetic part of an in situ free energy component is given by the ensemble average of the corresponding Hamiltonian component, while the leading term in the entropic part, which was missing in the analysis of Mark and van Gunsteren, is given by the mean square fluctuation. In addition there are correlations between fluctuations in each Hamiltonian component, which give rise to a coupling, or correlation entropy. A simple system, whose configurational degrees of freedom can be completely sampled, was examined in order to determine the relative sizes of these different contributions to the free energy Under certain conditions, the change in system free energy observed when a particular component of the Hamiltonian is removed or altered is well approximated by the change in the in situ free energy of that component. In practical terms, this allows one in these cases to separate out different free energy contributions. [References: 12]
机译：Mark和van Gunsteren最近进行的分析质疑了分离蛋白质或任何复杂系统中不同自由能成分的有效性。从理论和数值两个角度重新审查了自由能项的可分离性。使用自由能的幂级数展开，发现主导项是自由能的组成部分，这些自由能的组成部分是由对哈密顿量的各个贡献（“原位”自由能）产生的。原位自由能分量的高能部分由相应的哈密顿分量的集合平均给出，而熵和马克·范·冈斯特伦分析中缺失的熵部分中的前导项由均方波动给出。另外，每个汉密尔顿分量的波动之间存在相关性，这会引起耦合或相关熵。为了确定这些不同的自由能贡献的相对大小，研究了一个简单的系统，该系统的构型自由度可以完全采样。在某些条件下，当哈密顿量的特定分量为通过该组分的原位自由能的变化可以很好地估算出被去除或改变的原子。实际上，这允许在这些情况下分离出不同的自由能贡献。 [参考：12]

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