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Scientific Reports|April 6, 2025
Computational insights into exploring the potential effects of environmental contaminants on human healthFuyan Cao, Xinyue Zhao, Xueqi Fu, et al.International Journal of Molecular Sciences|July 14, 2023
Molecular Dynamics Simulations Combined with Markov Model to Explore the Effect of Allosteric Inhibitor Binding on Bromodomain-Containing Protein 4Xiaotang Yang, Yilin Gao, Fuyan Cao, et al.International Journal of Molecular Sciences|August 10, 2024
Interactions between Inhibitors and 5-Lipoxygenase: Insights from Gaussian Accelerated Molecular Dynamics and Markov State ModelsYuyang Liu, Kaiyu Wang, Fuyan Cao, et al.International Journal of Molecular Sciences|October 16, 2025
Gaussian Accelerated Molecular Dynamics Simulations Combined with NRIMD to Explore the Mechanism of Substrate Selectivity of Cid1 Polymerase for Different Nucleoside TriphosphatesHanwen Liu, Xue Zhou, Haohao Wang, et al.Computers in Biology and Medicine|June 30, 2024
VmmScore: An umami peptide prediction and receptor matching program based on a deep learning approachMinghao Liu, Jiuliang Yang, Yi He, et al.International Journal of Molecular Sciences|October 16, 2025
Investigation of the Substrate Selection Mechanism of Poly (A) Polymerase Based on Molecular Dynamics Simulations and Markov State ModelYongxin Jiang, Xueyan Duan, Jingxian Zheng, et al.Computers in Biology and Medicine|June 28, 2024
Molecular insights into chronic atrophic gastritis treatment: Coptis chinensis Franch studied via network pharmacology, molecular dynamics simulation and experimental analysisChengxiang Hu, Fuyan Cao, Yongxin Jiang, et al.Nucleic Acids Research|January 28, 2026
Computational evolution of poly(U) polymerase for efficient and controlled RNA oligonucleotide synthesisLixiang Yang, Yi He, Fuyan Cao, et al.Scientific Reports|January 3, 2024
Using deep learning and molecular dynamics simulations to unravel the regulation mechanism of peptides as noncompetitive inhibitor of xanthine oxidaseYi He, Kaifeng Liu, Fuyan Cao, et al.Pageof 1