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首页> 外文会议>Photosynthesis research for food, fuel and future >Molecular Dynamics Simulations of a Putative H+ Pathway in Photosystem Ⅱ
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Molecular Dynamics Simulations of a Putative H+ Pathway in Photosystem Ⅱ

机译：光系统中H +通路的分子动力学模拟Ⅱ

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摘要

A putative H+ exit pathway consisting of residues surrounding a dynamically stable water chain leading from the CaMn4 cluster towards the lumen was studied using molecular dynamics (MD) simulations. A number of residues that were previously shown to be important for H+ transport in vivo were found to interact with this water chain, consistent with the Grotthuss mechanism. Furthermore, MD data from PSⅡ mutated in silico elucidated possible structural and electrostatic roles of other residues not previously regarded as directly involved in H+ transport. These results could be correlated with literature data of in vivo mutants, and an earlier proposal of certain residues acting as a localised buffer for receiving released H+. Overall, comparisons of our MD results of in silico mutants with in vivo mutagenesis data have revealed some unifying themes in the roles played by different residues involved in H+ transport.
机译：使用分子动力学（MD）模拟研究了一个推定的H +出口途径，该途径由围绕从CaMn4簇朝向内腔的动态稳定水链周围的残基组成。发现许多先前证明对体内H +转运很重要的残基都与该水链相互作用，这与格罗特斯斯机制一致。此外，来自PSⅡ的计算机模拟的MD数据阐明了以前未被认为直接参与H +转运的其他残基的可能的结构和静电作用。这些结果可能与体内突变体的文献数据相关，并且更早提出了某些残基充当接收释放的H +的局部缓冲液的建议。总体而言，将我们的计算机突变体的MD结果与体内诱变数据进行比较，发现一些统一的主题涉及参与H +转运的不同残基所起的作用。

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