Yandong Huang

This study investigates the rotational mechanism of the bacterial flagellar motor by analyzing protonation dynamics and structural asymmetry in CjMotAB using cryo-EM and computational methods.

The paper introduces pHaseMD4AI, a molecular dynamics dataset with chemical and pH perturbations, to support biomolecular AI research and benchmarking.

MPKaDB provides a database of pKa values for membrane proteins to explore pH-dependent protonation states and their functional implications.

This study uses molecular dynamics simulations to explore the Na+/H+ antiport mechanism of NhaA, revealing conformational transitions and the role of Lys300 in transport.