Yuzhen Niu

The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations

Lanlan Li, Qianqian Wang, Yan Zhang et al. · PLoS ONE · 2015 · 128 citations · Full text

Typical Nuclear Receptors, Engineering, Molecular Dynamics +19

Molecular Mechanism of the Inhibition and Remodeling of Human Islet Amyloid Polypeptide (hIAPP_1–37) Oligomer by Resveratrol from Molecular Dynamics Simulation

Qianqian Wang, Lulu Ning, Yuzhen Niu et al. · The Journal of Physical Chemistry B · 2014 · 54 citations · Full text

Transformer-Based Generative Model Accelerating the Development of Novel BRAF Inhibitors

Lijuan Yang, Guanghui Yang, Zhitong Bing et al. · ACS Omega · 2021 · 49 citations · Full text

Engineering, Transformer-based Generative Model, Recurrent Neural Network +19

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

Yuzhen Niu, Shuyan Li, Dabo Pan et al. · Physical Chemistry Chemical Physics · 2016 · 45 citations

Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis

Yuzhen Niu, Danfeng Shi, Lanlan Li et al. · Scientific Reports · 2017 · 30 citations · Full text