首页/数据集/How Good Are Current Docking Programs at Nucleic Acid–Ligand Docking? A Comprehensive Evaluation

How Good Are Current Docking Programs at Nucleic Acid–Ligand Docking? A Comprehensive Evaluation

NIAID Data Ecosystem2026-05-02 收录

核酸-配体对接

计算化学基准测试

数据链接：

https://zenodo.org/records/14550311 数据链接链接失效反馈

官方服务：

资源简介：

Processed PDB described in https://github.com/zjujdj/nl_docking_benchmark/edit/master/README.md

应用场景：

创建时间：

2024-12-24

核酸-配体对接

药物设计

Nucleic acid–ligand interactions play an important role in numerous cellular processes such as gene function expression and regulation. Therefore, nucleic acids such as RNAs have become more and more

NIAID Data Ecosystem60

Lysozyme-in-water 1us full-atom GROMACS simulation for MDAnalysis parallelization benchmark

分子动力学模拟

计算化学基准测试

I'm using trajectory and topology for an 1us run generated according to lysozyme in water tutorial and used later in this publication (charged HIS trajectory). A full-atom xtc trajectory containing

NIAID Data Ecosystem30

Conformational Energy Benchmark for Longer n‑Alkane Chains

计算化学基准测试

分子构象能量评估

We present the first benchmark set focusing on the conformational energies of highly flexible, long n-alkane chains, termed ACONFL. Unbranched alkanes are ubiquitous building blocks in nature, so the

Figshare2022-05-26 更新20

Benchmark code and results for "rhodent: A Python package for analyzing real-time TDDFT response"

含时密度泛函理论

计算化学基准测试

This upload includes benchmark results presented in the article "rhodent: A Python package for analyzing real-time TDDFT response" by Jakub Fojt, Tuomas P. Rossi, and Paul Erhart, as well as the codes

Zenodo2026-01-03 更新40

Timings for FMO2 and EFMO energy and gradient calculations on the Trp-cage protein.

计算化学基准测试

蛋白质分子模拟

Timings for FMO2 and EFMO energy and gradient calculations on the Trp-cage protein.

NIAID Data Ecosystem30