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Yuzhen Niu

Observed names: Niu Yuzhen, Niu, Yuzhen
ORCID: 0000-0001-9245-2992
Observed ORCID: 0000-0001-9245-2992
OpenAlex ID: A5079699057
The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations
2015 · Lanlan Li, Qianqian Wang, et al. · PLoS ONE · 138
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Molecular Mechanism of the Inhibition and Remodeling of Human Islet Amyloid Polypeptide (hIAPP1–37) Oligomer by Resveratrol from Molecular Dynamics Simulation
2014 · Qianqian Wang, Lulu Ning, et al. · The Journal of Physical Chemistry B · 56
Transformer-Based Generative Model Accelerating the Development of Novel BRAF Inhibitors
2021 · Lijuan Yang, Guanghui Yang, et al. · ACS Omega · 49
Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations
2016 · Yuzhen Niu, Shuyan Li, et al. · Physical Chemistry Chemical Physics · 43
Advances of computer-aided drug design (CADD) in the development of anti-Azheimer’s-disease drugs
2023 · Yuzhen Niu, Ping Lin · Drug Discovery Today · 36
Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis
2017 · Yuzhen Niu, Danfeng Shi, et al. · Scientific Reports · 34
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Transformer-based deep learning method for optimizing ADMET properties of lead compounds
2023 · Lijuan Yang, Chao Jin, et al. · Physical Chemistry Chemical Physics · 30
Current developments in extracellular-regulated protein kinase (ERK1/2) inhibitors
2022 · Yuzhen Niu, Hongfang Ji · Drug Discovery Today · 28
Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations
2015 · Yuzhen Niu, Dabo Pan, et al. · PLoS ONE · 28
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Accelerating the discovery of anticancer peptides targeting lung and breast cancers with the Wasserstein autoencoder model and PSO algorithm
2022 · Lijuan Yang, Guanghui Yang, et al. · Briefings in Bioinformatics · 25
Deep Scoring Neural Network Replacing the Scoring Function Components to Improve the Performance of Structure-Based Molecular Docking
2021 · Lijuan Yang, Guanghui Yang, et al. · ACS Chemical Neuroscience · 22
Computational study on the drug resistance mechanism of hepatitis C virus NS5B RNA-dependent RNA polymerase mutants to BMS-791325 by molecular dynamics simulation and binding free energy calculations
2016 · Dabo Pan, Yuzhen Niu, et al. · Chemometrics and Intelligent Laboratory Systems · 22
Recurrent neural network (RNN) model accelerates the development of antibacterial metronidazole derivatives
2022 · Nannan Chen, Lijuan Yang, et al. · RSC Advances · 16
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Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis
2016 · Yuzhen Niu, Dabo Pan, et al. · Chemometrics and Intelligent Laboratory Systems · 14
Identification of an AXL kinase inhibitor in triple‐negative breast cancer by structure‐based virtual screening and bioactivity test
2021 · Pei Li, Yuzhen Niu, et al. · Chemical Biology & Drug Design · 12
Computational study on the binding and unbinding mechanism of HCV NS5B with the inhibitor GS-461203 and substrate using conventional and steered molecular dynamics simulations
2016 · Dabo Pan, Yuzhen Niu, et al. · Chemometrics and Intelligent Laboratory Systems · 12
Importance of protein flexibility in ranking ERK2 Type I 1/2 inhibitor affinities: a computational study
2019 · Yuzhen Niu, Xiaojun Yao, et al. · RSC Advances · 11
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A Method for Rapid Screening of Anilide-Containing AMPK Modulators Based on Computational Docking and Biological Validation
2018 · Simon W. F. Mok, Wu Zeng, et al. · Frontiers in Pharmacology · 11
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Computational study on the mechanism of small molecules inhibiting NLRP3 with ensemble docking and molecular dynamic simulations
2025 · Pingyang Qin, Yuzhen Niu, et al. · BMC Pharmacology and Toxicology · 10
Inhibitory selectivity to the AKR1B10 and aldose reductase (AR): insight from molecular dynamics simulations and free energy calculations
2023 · Ping Lin, Yuzhen Niu · RSC Advances · 8
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Resistance mechanism of the oncogenic β3‐αC deletion mutation in BRAF kinase to dabrafenib and vemurafenib revealed by molecular dynamics simulations and binding free energy calculations
2018 · Yuzhen Niu, Yan Zhang, et al. · Chemical Biology & Drug Design · 8
The glycan‐mediated mechanism on the interactions of gp120 with CD 4 and antibody: Insights from molecular dynamics simulation
2017 · Yan Zhang, Yuzhen Niu, et al. · Chemical Biology & Drug Design · 6
Advances of deep Neural Networks (DNNs) in the development of peptide drugs
2025 · Yuzhen Niu, Pingyang Qin, et al. · Future Medicinal Chemistry · 5
Investigating the Dynamic Binding Behavior of PMX53 Cooperating with Allosteric Antagonist NDT9513727 to C5a Anaphylatoxin Chemotactic Receptor 1 through Gaussian Accelerated Molecular Dynamics and Free-Energy Perturbation Simulations
2022 · An Xiaoli, Niu Yuzhen, et al. · ACS Chemical Neuroscience · 5
Density functional theory study on the crystal structure of quercetin
2025 · Jie Li, Junlong Wang, et al. · Bulletin of the Chemical Society of Ethiopia
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Works count: 27
Citation count: 629
H-index: 14
I10-index: 19
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