Publications by authors named "Yishui Li"

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Pre-training molecular representation model with spatial geometry for property prediction.
Yishui Li, Wei Wang, Jie Liu, Chengkun Wu

Comput Biol Chem· April 2024

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An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations.
Yishui Li, Runduo Liu, Jie Liu, Haibin Luo, Chengkun Wu, Zhe Li

J Chem Inf Model· January 2023

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Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19.
Zhe Li, Chengkun Wu, Yishui Li, Runduo Liu, Kai Lu, Jie Liu

Int J High Perform Comput Appl· January 2023

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Exploring the Binding Affinity and Mechanism between ACE2 and the Trimers of Delta and Omicron Spike Proteins by Molecular Dynamics Simulation and Bioassay.
Liping Zhou, Tingting Liu, Mengxia Mo, Yulong Shi, Leyun Wu, Yishui Li, Weiliang Zhu, Likun Gong

J Chem Inf Model· September 2022

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