...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations
【24h】

A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations

机译：在分子动力学模拟中基于波函数的分子间相互作用检测准则

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

The availability of quantum mechanical wave functions in molecular dynamics simulations - for example in those of the Car-Parrinello type - offers the ability to analyze intermolecular interactions of a system in terms of quantum chemical descriptors. We demonstrate how standard population analyses can be utilized for a semiquantitative analysis of intermolecular interactions. The approach is therefore of particular value for the study of those systems for which geometric criteria and predefined interaction potentials have not yet been obtained. This is demonstrated for a DMSO-water mixture, for which the population-analysis criterion provides a simple measure for different interaction types, e.g., between water-oxygen and methyl-hydrogen atoms. In the case of a polypeptide, it is shown that the wave-function-based criterion provides insight into hydrogen bonding of the C = O groups with a hydrogen atom attached to a carbon atom from the peptide's backbone.
机译：在分子动力学模拟中（例如在Car-Parrinello类型的分子动力学模拟中），量子力学波函数的可用性提供了根据量子化学描述符分析系统的分子间相互作用的能力。我们演示了如何将标准群体分析用于分子间相互作用的半定量分析。因此，该方法对于尚未获得几何标准和预定义的相互作用势的那些系统的研究具有特别的价值。对于DMSO-水混合物，这证明了这一点，其人口分析标准为不同相互作用类型（例如水-氧原子和甲基-氢原子之间的相互作用）提供了简单的度量。对于多肽而言，已表明基于波函数的判据可洞悉C = O基团与从肽主链连接至碳原子的氢原子的氢键键合。

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