Jianing Li

This paper introduces a progressive backmapping framework to reconstruct all-atom protein structures from highly coarse-grained models, achieving high accuracy across multiple resolutions and complex assemblies.

This paper introduces a non-alchemical ABFE framework for protein-ligand binding free energy calculations, showing improved accuracy and stability over existing methods.

This paper compares traditional and AlphaFold 3 methods for predicting 3D structures of small ssDNAs, finding AF3 more accurate but with limitations for complex motifs.

This paper introduces two metrics to evaluate the chemical plausibility of molecules generated by structure-based generative algorithms and compares them to virtual screening hits for three protein targets.

This study identifies Fusobacterium nucleatum-produced indole metabolites that activate the AHR-TERT axis, promoting CRC cell proliferation and revealing FTIN as a potential biomarker.