On the reproducibility of QM/MM calculations for SARS-CoV-2 main protease; QM/MM structures of 50 different setups
收藏官方服务：
资源简介：
QM/MM structures optimised with different setups. The files are named after the software used (ComQum - cq or ORCA), the setup (KAC, Run1, Run2 or Run3), the state (reactant, product or transition state, rs, ps or ts) and whether the surroundings are fixed or free to relax
提供机构：
Zenodo创建时间：
2025-07-05
