Depolarizing Effects in Hydrogen Bond Energy in 3(10)-Helices Revealed by Quantum Chemical Analysis.
Depolarizing Effects in Hydrogen Bond Energy in 3(10)-Helices Revealed by Quantum Chemical Analysis.
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DOI：
10.3390/ijms23169032
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发表时间：
2022-08-12
影响因子：
5.6
通讯作者：
Takano Y
中科院分区：
文献类型：
--
作者：
Kondo HX;Nakamura H;Takano Y
使用负断裂方法 (NFA)（一种基于分子剪裁方法的改进方法）进行精确的 DFT 计算，系统地检查了短丙氨酸肽 310 个螺旋中的氢键 (H-bond) 能量。从总能量的310螺旋构象（全螺旋模型，WH3-10模型）详细评估了每个氢键的贡献，并将结果与我们之前研究的α螺旋中氢键的性质进行了比较。 WH3-10 模型的氢键能量表现出与 α 螺旋不同的趋势，因为它们取决于相关氢键对的螺旋位置。观察到与末端氢键对相邻的氢键对严重不稳定。电子结构分析表明，结构特征导致310螺旋中氢键的不稳定。我们还发现，螺旋长度越长，WH3-10 模型末端对中的氢键越稳定，表明氢键协同作用。
Hydrogen-bond (H-bond) energies in 310-helices of short alanine peptides were systematically examined by precise DFT calculations with the negative fragmentation approach (NFA), a modified method based on the molecular tailoring approach. The contribution of each H-bond was evaluated in detail from the 310-helical conformation of total energies (whole helical model, WH3-10 model), and the results were compared with the property of H-bond in α-helix from our previous study. The H-bond energies of the WH3-10 model exhibited tendencies different from those exhibited by the α-helix in that they depended on the helical position of the relevant H-bond pair. H-bond pairs adjacent to the terminal H-bond pairs were observed to be strongly destabilized. The analysis of electronic structures indicated that structural characteristics cause the destabilization of the H-bond in 310-helices. We also found that the longer the helix length, the more stable the H-bond in the terminal pairs of the WH3-10 model, suggesting the action of H-bond cooperativity.
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影响因子：
3
作者：
Patel, S;Brooks, CL
通讯作者：
Brooks, CL
影响因子：
3.4
作者：
Best, Robert B.;Buchete, Nicolae-Viorel;Hummer, Gerhard
通讯作者：
Hummer, Gerhard
影响因子：
3.4
作者：
Piana, Stefano;Lindorff-Larsen, Kresten;Shaw, David E.
通讯作者：
Shaw, David E.
DOI：
10.1007/bf00549096
发表时间：
1977-01-01
期刊：
THEORETICA CHIMICA ACTA
影响因子：
--
作者：
HIRSHFELD, FL
通讯作者：
HIRSHFELD, FL
影响因子：
3
作者：
Pettersen, EF;Goddard, TD;Ferrin, TE
通讯作者：
Ferrin, TE