Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins
Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins
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DOI：
10.1002/jcc.25806
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发表时间：
2019-06-05
影响因子：
3
通讯作者：
Shigeta, Yasuteru
中科院分区：
文献类型：
--
作者：
Harada, Ryuhei;Yoshino, Ryunosuke;Shigeta, Yasuteru
孤立点泛洪法（OFLOOD）是作者提出的一种有效的构象抽样方法。在本研究中，为了进一步提高构象采样效率，在重新启动短时分子动力学（MD）模拟之前，对原始OFLOOD中指定为输入的一组参数（温度和压力）进行了改组。由于这些参数的多样性，它被证实，扩展的OFLOOD成为上级在寻找的Trp笼的折叠途径的原始之一。(c)2019威利期刊公司
Outlier flooding method (OFLOOD) is an efficient conformational sampling method developed by the authors. In the present study, to further enhance the conformational sampling efficiency, a set of parameters (temperatures and pressures) specified as inputs in the original OFLOOD were shuffled before restarting the short-time molecular dynamics (MD) simulations. Because of the diversity of these parameters, it was confirmed that the extended OFLOOD becomes superior to the original one in finding the folding pathways of Trp-cage. (c) 2019 Wiley Periodicals, Inc.