Quantum mechanical NMR simulation algorithm for protein-size spin systems
Quantum mechanical NMR simulation algorithm for protein-size spin systems
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DOI：
10.1016/j.jmr.2014.04.002
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发表时间：
2014-06-01
影响因子：
2.2
通讯作者：
Kuprov, Ilya
中科院分区：
文献类型：
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作者：
Edwards, Luke J.;Savostyanov, D. V.;Kuprov, Ilya
核磁共振波谱学是物理化学中为数不多的尚未采用多项式尺度量子力学模拟方法的领域之一。在本文中，我们将限制状态空间近似应用于蛋白质核磁共振波谱，并通过模拟同位素丰富的人类泛素（一种含有超过一千个核自旋形成不规则多环三维耦合晶格的蛋白质）的常见二维和三维液态核磁共振实验（包括使用Bloch-Redfield-Wangsness理论对弛豫过程的精确描述）来说明其性能。该算法对密度算子空间进行了细致的裁剪，使其只包含大量填充的核自旋态。通过分析自旋连通性和退相干特性产生了简化的状态空间：从基集中删除了快速弛豫状态以及拓扑远程自旋之间的相关性。(C) 2014年作者。Elsevier Inc.出版。
Nuclear magnetic resonance spectroscopy is one of the few remaining areas of physical chemistry for which polynomially scaling quantum mechanical simulation methods have not so far been available. In this communication we adapt the restricted state space approximation to protein NMR spectroscopy and illustrate its performance by simulating common 2D and 3D liquid state NMR experiments (including accurate description of relaxation processes using Bloch-Redfield-Wangsness theory) on isotopically enriched human ubiquitin - a protein containing over a thousand nuclear spins forming an irregular polycyclic three-dimensional coupling lattice. The algorithm uses careful tailoring of the density operator space to only include nuclear spin states that are populated to a significant extent. The reduced state space is generated by analysing spin connectivity and decoherence properties: rapidly relaxing states as well as correlations between topologically remote spins are dropped from the basis set. (C) 2014 The Authors. Published by Elsevier Inc.