SAPT(DFT) calculations

NIAID Data Ecosystem2026-05-10 收录

对称自适应微扰理论计算

分子相互作用

数据链接：

https://figshare.com/articles/dataset/SAPT_DFT_calculations/30265489 数据链接链接失效反馈

官方服务：

资源简介：

Input and output files for the SAPT calculations.

对称性匹配微扰理论（Symmetry-Adapted Perturbation Theory, SAPT）计算的输入与输出文件

创建时间：

2025-10-02

Boundary Optimisation Data

分子相互作用

势能计算

The reference and test sets required to build GP potentials of the CO 2 -CO 2 , CO 2 -Ne, CO-Ne, HF-Ne and HF-Na + interactions via sequential design. The final va

DataCite Commons2021-09-24 更新110

Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-DEETGE]

蛋白质结构

分子相互作用

Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-DEETGE] Descriptor: BAL-ASP-GLU-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 Authors: Muellers, S.N, Allen, K.N. Deposit date: 2

Protein Data Bank Japan2024-10-23 更新50

clinicalnlplab/chemprot_train

蛋白质相互作用

分子相互作用

--- dataset_info: features: - name: unprocessed dtype: string - name: processed dtype: string splits: - name: train num_bytes: 40214249 num_examples: 19460 download_size: 3

Hugging Face2024-07-24 更新30

Exploration of molecular interactions between scoparone and associated compounds with Constitutive androstane receptor (CAR) leading to gallstone prevention: an in silico investigation

分子相互作用

胆结石预防

Scoparone (6, 7 dimethylesculetin) is a biologically active compound derived from the herb Artemisia capillaris having anti-inflammatory, anti-lipemic, and anti-allergic roles. Activation of the const

Mendeley Data2024-06-25 更新100

GO:0004862 (cAMP-dependent protein kinase inhibitor activity)

cAMP依赖的蛋白激酶抑制活性

分子相互作用

This network was assembled automatically by INDRA (http://indra.bio) by processing all available biomedical literature with multiple machine reading systems, and integrating curated pathway databases.

NIAID Data Ecosystem40

SAPT(DFT) calculations

资源简介：

相关数据集