16 citations · 60 across the 15 of their papers we have counts for
4 papers · 1 filter
Fusing Neural and Physical: Augment Protein Conformation Sampling with Tractable Simulations
Jiarui Lu, Zuobai Zhang, Bozitao Zhong +2
The protein dynamics are common and important for their biological functions and properties, the study of which usually involves time-consuming molecular dynamics (MD) simulations…
Protein Sequence and Structure Co-Design with Equivariant Translation
Chence Shi, Chuanrui Wang, Jiarui Lu +2
Proteins are macromolecules that perform essential functions in all living organisms. Designing novel proteins with specific structures and desired functions has been a long-standi…
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
Yangtian Zhang, Huiyu Cai, Chence Shi +2
In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible selfdocking, wher…
ParaFold: Paralleling AlphaFold for Large-Scale Predictions
Bozitao Zhong, Xiaoming Su, Minhua Wen +3
AlphaFold predicts protein structures from the amino acid sequence at or near experimental resolution, solving the 50-year-old protein folding challenge, leading to progress by tra…