Journal Article X-ray free-electron laser 3D reconstruction Cyclin-Dependent Kinase 2 EC 2.7.11.22 K computer Ligands Proteins RNA, Catalytic Research Support, Non-U.S. Gov't big-data analysis classification of diffraction patterns coherent X-ray diffraction imaging cyclin-dependent kinase-2 inhibitors dynamical average fragment molecular orbital method inter-fragment interaction energy pair interaction energy decomposition analysis single-particle analysis single-particle coherent diffraction imaging