Predicting binding sites of hydrolase-inhibitor complexes by combining several methods. - Taner Z. Sen; Andrzej Kloczkowski; Robert L. Jernigan; Changhui Yan; Vasant G. Honavar; Kai-Ming Ho; Cai-Zhuang Wang; Yungok Ihm; Haibo Cao; Xun Gu; Drena Dobbs (BMC Bioinform., 2004)

Tight-Binding Molecular Dynamics for Carbon and Applications to Nanostructure Formation. - Cai-Zhuang Wang; Gun-Do Lee; Kai-Ming Ho (Encyclopedia of Complexity and Systems Science, 2009)

Implementation of metal-friendly EAM/FS-type semi-empirical potentials in HOOMD-blue: A GPU-accelerated molecular dynamics software. - Lin Yang; Feng Zhang; Cai-Zhuang Wang; Kai-Ming Ho; Alex Travesset (J. Comput. Phys., 2018)

exa-AMD: A Scalable Workflow for Accelerating AI-Assisted Materials Discovery and Design. - Maxim Moraru; Weiyi Xia; Zhuo Ye; Feng Zhang; Yongxin Yao; Ying Wai Li; Cai-Zhuang Wang (CoRR, 2025)