Theoretical Studies on Hydrogen Bonding Interactions between Peptide Units
Theoretical Studies on Hydrogen Bonding Interactions between Peptide Units
复制标题
肽单元间氢键相互作用的理论研究
DOI：
10.1246/bcsj.66.3423
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发表时间：
1993
影响因子：
4
通讯作者：
M. Aida
中科院分区：
文献类型：
--
作者：
M. Aida
采用从头算方法，在STO-3G、7，3/2，1和6- 31 G基组上，通过基组叠加误差（BSSE）修正，计算了肽单元间的氢键相互作用能.同样的系统也进行了研究，使用从头算潜力，最近已经开发和琥珀电位，这是广泛使用。用从头算势计算的能量分布与用6- 31 G基组计算的能量分布相似。氢键相互作用的距离和角度的依赖性很好地表示由从头算势。相反，它们不能被AMBER势再现。
The hydrogen bonding interaction energies between peptide units were calculated using the ab initio MO method with the STO-3G, 7,3/2,1 and 6-31G basis sets and a correction of the basis set superposition errors (BSSE). The same systems were also investigated using an ab initio potential which has recently been developed and the AMBER potential, which is widely used. The energy profiles calculated using the ab initio potential are similar to those calculated using the 6-31G basis set. The distance and angle dependencies of the hydrogen bonding interactions are well represented by the ab initio potential. In contrast, they are not reproduced by the AMBER potential.
影响因子：
3
作者：
WEINER, SJ;KOLLMAN, PA;CASE, DA
通讯作者：
CASE, DA