Yihang Wang

ConfDock provides atom-specific uncertainty quantification for molecular docking using conformal prediction, achieving narrower intervals while maintaining coverage guarantees across diverse protein-ligand systems.

The paper uses molecular dynamics simulations to show that phosphate release from actin filaments is limited by dissociation from Mg2+ and varies with subunit position and water molecule count.

This study uses molecular simulations to show that lenacapavir disrupts HIV-1 capsid assembly by altering hexamer/pentamer ratios and impairing RNA encapsidation.

This paper uses molecular dynamics simulations at 310 K to analyze cryo-EM reconstructions of actin filaments, revealing conformational differences from physiological conditions and explaining functional properties.

This paper uses an equation-free method to accelerate all-atom simulations of microtubule tips, revealing structural differences between GDP- and GTP-bound states.