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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method
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Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method

机译：适用于描述碎片分子轨道方法中固体的共价键断裂

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摘要

To improve the accuracy of the fragment molecular orbital method (FMO), we introduce a new fragmentation scheme based on using frozen orbitals to describe fractioned bonds. By applying this scheme to a set of polyalahine systems of up to 40 residues for the α-helix and β-strand isomers, we established its accuracy, which is considerably improved compared to the original hybrid orbital projection method used for detaching bonds in FMO. For instance, at the two-body FMO expansion with the 6-311G~* basis set, the error was typically reduced 2—4 times, and for 6-31G~* the accuracy increase was even larger (10 times in terms of the maximum error). For the Trp-cage protein (PDB file 1L2Y) with many charged residues, a fairly large error was observed, which was shown to become small with a larger fragment size or at the three-body level. Consequently, we applied the new scheme to the adsorption of toluene and phenol on a faujasite zeolite, and we demonstrated that good accuracy can be achieved in reproducing ab initio results.
机译：为了提高碎片分子轨道方法（FMO）的准确性，我们引入了一种新的碎片化方案，该方案基于使用冷冻轨道来描述分数键。通过将该方案应用于一组最多40个α-螺旋和β-链异构体残基的聚丙氨酸系统，我们确定了其准确性，与用于分离FMO中的键的原始杂化轨道投影方法相比，该准确性大大提高。例如，在使用6-311G〜*基础设置的两主体FMO扩展时，误差通常减少2-4倍，而对于6-31G〜*，则精度提高幅度更大（相对于最大错误）。对于带有许多带电荷残基的Trp笼蛋白（PDB文件1L2Y），观察到相当大的误差，该误差随着片段大小的增加或在三体水平上显示出变小。因此，我们将该新方案应用于八面沸石上的甲苯和苯酚吸附，并证明在再现从头开始的结果中可以实现良好的准确性。

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