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Dataset of hydrogen bonds for free and complex systems.

NIAID Data Ecosystem2026-05-02 收录

分子间相互作用

氢键分析

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https://figshare.com/articles/dataset/Dataset_of_hydrogen_bonds_for_free_and_complex_systems_/26108692 数据链接链接失效反馈

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资源简介：

Dataset of hydrogen bonds for free and complex systems.

应用场景：

创建时间：

2024-06-26

分子间相互作用

化学键理论

Thiols can engage favorably with aromatic rings in S–H/π interactions, within abiological systems and within proteins. However, the underlying bases for S–H/π interactions are not well understood. The

acs.figshare.com2023-05-31 更新150

New Syntheses and Structural Characterization of NH 3 BH 2 Cl and (BH 2 NH 2 ) 3 and Thermal Decomposition Behavior of NH 3 BH 2 Cl

硼氮化合物结构解析

氢键分析

New convenient procedures for the preparation of ammonia monochloroborane (NH3BH2Cl) and cyclotriborazane [(BH2NH2)3] are described. Crystal structures have been determined by single-crystal X-ray dif

NIAID Data Ecosystem30

Donchev et al. DES15K

分子间相互作用

量子化学基准

Core dataset, containing interaction energies calculated using CCSD(T), MP2, HF, and SAPT0, as well as dimer geometries.

Figshare2021-01-29 更新20

Hydrogen bonds between H6 HA proteins and bound receptors.

受体相互作用

氢键分析

*Hydrogen atoms were added to the structures by Molprobity [45]. These structures were then used to calculate the hydrogen bonds by LIGPLOT [44] with default parameters. Hydrogen bonds between H6 HA p

NIAID Data Ecosystem40

Host-guest hydrogen bonding in high-pressure clathrates

高压化学

分子间相互作用

Clathrate hydrates are crystalline compounds consisting of hydrogen-bonded water molecules configured into cages enclosing guest molecules that are typically non-polar. Studies...

B2FIND20

Dataset of hydrogen bonds for free and complex systems.

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