Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies. - Xuemei Wang; Shanshan Wu; Dingguo Xu; Daiqian Xie; Hua Guo (J. Chem. Inf. Model., 2011)

A quantitative study on the approximation error and speed-up of the multi-scale MCMC (Monte Carlo Markov chain) method for molecular dynamics. - Jie Liu 063; Qinglin Tang; Jisheng Kou; Dingguo Xu; Tao Zhang 026; Shuyu Sun 001 (J. Comput. Phys., 2022)

Predicting the Brain-To-Plasma Unbound Partition Coefficient of Compounds via Formula-Guided Network. - Yurong Zou; Haolun Yuan; Zhongning Guo; Tao Guo; Zhiyuan Fu; Ruihan Wang; Dingguo Xu; Qiantao Wang; Taijin Wang; Lijuan Chen (J. Chem. Inf. Model., 2025)