Virtual screening of cucurbituril host-guest complexes: Large-scale benchmark of end-point protocols under MM and QM Hamiltonians

作者：Xiaohui Wang, Huaiyu Yang, Mao Wang, Zhe Huai, Zhaoxi Sun · 发表于：Journal of Molecular Liquids · 年份：2024 · DOI：10.1016/j.molliq.2024.125245 · 被引用次数：14 · 研究领域：Protein Structure and Dynamics、Advanced Chemical Physics Studies、Advanced NMR Techniques and Applications