Supporting Information

NIAID Data Ecosystem2026-05-10 收录

非共价相互作用

IL-FeP配合物计算

数据链接：

https://figshare.com/articles/dataset/Supporting_Information/30898391 数据链接链接失效反馈

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资源简介：

Raw data for geometrical features, binding and interaction energy decomposition, RDG plots for NCI analysis, NBO analysis, HOMO and LUMO locations for various IL-FeP complexes are provided.

创建时间：

2026-01-26

Insights into Thiol–Aromatic Interactions: A Stereoelectronic Basis for S–H/π Interactions

非共价相互作用

结构化学计算

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

NIAID Data Ecosystem90

Experimental and Computational Study of Counterintuitive ClO 4 – ···ClO 4 – Interactions and the Interplay between π + –π and Anion···π + Interactions

晶体工程

非共价相互作用

The novel noncovalent interactions between the charged and neutral aromatic rings and with anions are utilized to design the solid-state assembly of triply protonated PTPH3 (PTP = 4′-(4-pyridyl)-3,2′:

NIAID Data Ecosystem20

Evaluating Unexpectedly Short Non-covalent Distances in X‑ray Crystal Structures of Proteins with Electronic Structure Analysis

蛋白质结构生物物理学

非共价相互作用

We investigate unexpectedly short non-covalent distances (900 structures. Although our non-covalent distance criterion excludes standard hydrogen bonds known to be essential in protein stability, we o

Figshare2019-03-28 更新10

Generating an NCI surface using Jmol

非共价相互作用

化学可视化

A Script to generate a NCI surface from a Gaussian Cube file, and to write the result as two files, a .xyz coordinate file and a .jvxl isosurface file. See doi: 10.1021/ja100936w for details of the th

Figshare2016-01-18 更新60

Table 8. Houk-List Transition state analogues

有机催化立体选择性

非共价相互作用

The ten year old Houk-List model, for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition, is revisited using a variety of computational techniques which

Figshare2016-01-18 更新20

Supporting Information

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