...
  • 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, B. Condensed matter, materials, surfaces, interfaces & biophysical >How CO Binds to Hexacoordinated Heme in Neuroglobin Protein
【24h】

How CO Binds to Hexacoordinated Heme in Neuroglobin Protein

机译：CO如何与神经球蛋白中的六配位血红素结合

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

In the present work, density functional theory (DFT) has been used to investigate CO binding to the hexacoordinated heme in neuroglobin (Ngb) protein. Structural relaxation of the selected model system in the protein environment has been fully included by the alternative quantum and molecular mechanical optimizations. The polarized continuum model (PCM) was used to simulate interaction between the model system and the protein environment. The CO binding could take place in a concerted way and a barrier of 17.9 kcal mol~(-1) was predicted on the concerted singlet pathway, which is not favorable in energy. The adiabatically sequential pathway requires an energy of 14.5 kcal mol~(-1) for formation of the singlet intermediate. There exist two nonadiabatic sequential pathways for the CO binding, which involves the triplet and quintet states of intermediate. Both the singlet/triplet and singlet/quintet intersections play an important role in nonadiabatic sequential processes, which enhance the probability that the processes occur. The nonadiabatic processes that involve the triplet and quintet states of intermediate are the most probable pathways for the CO binding to the hexacoordinated heme in Ngb to form the product complex.
机译：在当前的工作中，密度泛函理论（DFT）已用于研究CO与神经球蛋白（Ngb）蛋白中六配位血红素的结合。替代的量子和分子力学优化已完全包括蛋白质环境中所选模型系统的结构松弛。极化连续体模型（PCM）用于模拟模型系统与蛋白质环境之间的相互作用。一氧化碳的结合可以协同发生，在协同单线途径中预测的势垒为17.9 kcal mol〜（-1），不利于能量的产生。绝热顺序途径需要14.5 kcal mol〜（-1）的能量来形成单线态中间体。 CO结合存在两种非绝热顺序途径，涉及中间体的三重态和五重态。单重态/三重态和单重态/五重态相交在非绝热顺序过程中都起着重要作用，这增加了过程发生的可能性。涉及中间体的三重态和五重态的非绝热过程是CO与Ngb中六配位血红素结合形成产物复合物的最可能途径。

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