Fragment molecular orbital method: analytical energy gradients
Fragment molecular orbital method: analytical energy gradients
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DOI：
10.1016/s0009-2614(01)00099-9
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发表时间：
2001-03-09
影响因子：
2.8
通讯作者：
Uebayasi, M
中科院分区：
文献类型：
--
作者：
Kitaura, K;Sugiki, SI;Uebayasi, M
碎片分子轨道（FMO）方法是在以前的工作中提出的，它旨在计算蛋白质等大分子。该方法将分子分成小碎片，对碎片和碎片对进行分子轨道计算，得到分子的总能量。在HF理论水平上的解析能量梯度方法已被纳入高斯94（G94）程序包。使用能量梯度的几何优化计算在模型肽甲基封端的甘氨酸三聚体（C）2001 Elsevier Science B.V.上成功进行。保留所有权利。
The fragment molecular orbital (FMO) method, which aimed to calculate large molecules such as proteins, was proposed in a previous work. The method divides a molecule into small fragments and performs MO calculations on the fragments and the fragment pairs to obtain the total energy of molecule. The method with the analytical energy gradient at the HF level of theory has been incorporated into the GAUSSIAN 94 (G94) package. Geometry optimization calculations using the energy gradients were successfully performed on a model peptide, methyl-capped glycine trimer, (C) 2001 Elsevier Science B.V. All rights reserved.