Computational analyses of singlet-singlet and singlet-triplet transitions in mononuclear gold-capped carbon-rich conjugated complexes. - Zexing Cao; Qianer Zhang (J. Comput. Chem., 2005)

QM/MM study of catalytic methyl transfer by the N5-glutamine SAM-dependent methyltransferase and its inhibition by the nitrogen analogue of coenzyme. - Ruibo Wu; Zexing Cao (J. Comput. Chem., 2008)

Effects of electron attachment on C5'-O5' and C1'-N1 bond cleavages of pyrimidine nucleotides: A theoretical study. - Hujun Xie; Ruibo Wu; Fei Xia; Zexing Cao (J. Comput. Chem., 2008)

Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase. - Xin Zhang 020; Ruibo Wu; Lingchun Song; Yuchun Lin; Menghai Lin; Zexing Cao; Wei Wu 030; Yirong Mo (J. Comput. Chem., 2009)

How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster-continuum model calculations. - Binju Wang; Zexing Cao (J. Comput. Chem., 2013)

Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD). - Xin Zhang 020; Yuan Zhao; Honggao Yan; Zexing Cao; Yirong Mo (J. Comput. Chem., 2016)

Performance Comparison of Systematic Methods for Rigorous Definition of Coarse-Grained Sites of Large Biomolecules. - Yuwei Zhang; Zexing Cao; John Zenghui Zhang; Fei Xia (J. Chem. Inf. Model., 2017)

Computational insight into excited states of the ring-opening radicals from the pyrolysis of furan biofuels. - Yuanyuan Li; Yanzhen Gan; Zexing Cao (J. Comput. Chem., 2019)

Editorial. - Yirong Mo; Wei Wu 030; Zexing Cao (J. Comput. Chem., 2019)