Mechanistic Investigation of Cysteine-Targeted Covalent Inhibition of DJ-1 via MD, QM/MM, and SAPT Computations. - Hao Wang; Ya-Min Guo; Jin-Rong Yang; Cheng Cao; Jia-Nan Ren; Hong-Yu-Xiang Ye; Jian-Zhong Chen (J. Chem. Inf. Model., 2025)