210 citations · 513 across the 13 of their papers we have counts for
3 papers · 1 filter
Structure Language Models for Protein Conformation Generation
Jiarui Lu, Xiaoyin Chen, Stephen Zhewen Lu +4
Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Tradi…
Design of Ligand-Binding Proteins with Atomic Flow Matching
Junqi Liu, Shaoning Li, Chence Shi +2
Designing novel proteins that bind to small molecules is a long-standing challenge in computational biology, with applications in developing catalysts, biosensors, and more. Curren…
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…