Molecular Gas Phase Conformational Ensembles
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/8247754
下载链接
链接失效反馈官方服务：
资源简介：
Accurately determining molecular structures' lowest energy states is crucial for fields like drug design and materials science. Conformational search engines, like Auto3D and RDKit, are valuable tools for this. We evaluate their effectiveness alongside CREST and Balloon, using collisional cross section data to validate. Our findings enhance molecular structure determination, aiding fields dependent on precise structures.
创建时间：
2023-09-19
