Tong Wang

This study shows that ab initio sampling of dipeptide side-chain conformations improves force field accuracy and enables high-fidelity protein dynamics in both AI-driven and classical simulations.

This paper introduces ViSNet-PIMA, a model that improves non-local interaction modeling in biomolecular simulations, outperforming existing MLFFs and reducing calculation errors in AI2BMD.

AI2BMD efficiently simulates large biomolecules with ab initio accuracy, outperforming DFT in speed while maintaining chemical accuracy for dynamics and free energy calculations.

This paper introduces RDb2C, a method to identify β-strand residue pairings from predicted contact maps, improving β-protein structure prediction.