Density functional calculation of the electronic structure on insulin hexamer
Density functional calculation of the electronic structure on insulin hexamer
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DOI：
10.1016/j.cplett.2006.12.024
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发表时间：
2007-02-05
影响因子：
2.8
通讯作者：
Sato, Fumitoshi
中科院分区：
文献类型：
--
作者：
Inaba, Toru;Tsunekawa, Naoki;Sato, Fumitoshi
使用分布式矩阵的合并的准统一局部轨道和平行密度的功能程序，成功地对非对称胰岛素六聚物进行了全电子计算，并通过精确的初始猜测进行了成功进行。残基，原子和轨道的数量分别为306、4728和26 790。据我们所知，胰岛素六聚体是使用全尺度规范密度功能分子轨道方法计算的最大系统。初始猜测和胰岛素六聚体的计算分别使用24个Xeon处理器（3.2 GHz）和65 h使用了26.5，分别使用64个ITANIUM 2处理器（1.3 GHz）进行了计算。 （c）2006 Elsevier B.V.保留所有权利。
An all-electron calculation on the non-symmetric insulin hexamer was successfully carried out using a precise initial guess of the combined quasi-canonical localized orbitals and the parallel density functional program employing the distributed matrices. The numbers of residues, atoms, and orbitals were 306, 4728, and 26 790, respectively. To our knowledge, insulin hexamer is the largest system calculated using the full-scale canonical density functional molecular orbital method. The calculation for the initial guess and the insulin hexamer took 26.5 It using 24 Xeon processors (3.2 GHz) and 65 h using 64 Itanium 2 processors (1.3 GHz), respectively. (c) 2006 Elsevier B.V. All rights reserved.