How Does the Number of Initial Structures Affect the Conformational Sampling Efficiency and Quality in Parallel Cascade Selection Molecular Dynamics (PaCS-MD)?
How Does the Number of Initial Structures Affect the Conformational Sampling Efficiency and Quality in Parallel Cascade Selection Molecular Dynamics (PaCS-MD)?
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DOI：
10.1246/cl.170207
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发表时间：
2017-03
影响因子：
1.6
通讯作者：
R. Harada;Y. Shigeta
中科院分区：
文献类型：
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作者：
R. Harada;Y. Shigeta
并行级联选择分子动力学 (PaCS-MD) 是一种增强的构象采样，可促进给定反应物的结构转变。我们在这里评估了一些初始结构（ninitial）如何影响构象采样效率。我们提供了明确的证据，表明大规模的初始加速了结构转型。相反，随着循环模拟时间的累积，小初始值显示出较高的构象采样效率，表明这两个初始值都适合促进结构转变。
The Parallel Cascade Selection Molecular Dynamics (PaCS-MD) is an enhanced conformational sampling to promote structural transitions from a given reactant. We here assessed how a number of initial structures, ninitial, affected the conformational sampling efficiency. We provide clear evidence that a large ninitial accelerated structural transitions. In contrast, a small ninitial showed a high conformational sampling efficiency as an accumulated simulation time over cycles, indicating that both ninitial values are suitable for promoting structural transitions.