A fast parallel clustering algorithm for molecular simulation trajectories. - Yutong Zhao; Fu Kit Sheong; Jian Sun 002; Pedro V. Sander; Xuhui Huang (J. Comput. Chem., 2013)

Markov State Models Reveal a Two-Step Mechanism of miRNA Loading into the Human Argonaute Protein: Selective Binding followed by Structural Re-arrangement. - Hanlun Jiang; Fu Kit Sheong; Lizhe Zhu; Xin Gao 001; Julie Bernauer; Xuhui Huang (PLoS Comput. Biol., 2015)

Adaptive partitioning by local density-peaks: An efficient density-based clustering algorithm for analyzing molecular dynamics trajectories. - Song Liu; Lizhe Zhu; Fu Kit Sheong; Wei Wang 125; Xuhui Huang (J. Comput. Chem., 2017)

Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed-Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems. - FuKit Sheong; Jing-Xuan Zhang; Zhenyang Lin (J. Comput. Chem., 2019)