Publications by authors named "Hengzheng Yang"

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Investigating the binding mechanism of AML inhibitors based on panobinostat with HDAC3 proteins using Gaussian accelerated molecular dynamics.
Xia Yu, Hengzheng Yang, Baiji Xue, Tong Liu, Xue Zhang, Yang Xu

RSC Adv· July 2025

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Exploring Hidden Dangers: Predicting Mycotoxin-like Toxicity and Mapping Toxicological Networks in Hepatocellular Carcinoma.
Jian Xiu, Hengzheng Yang, Xiaoli Shen, Yuenan Xing, Wannan Li

J Chem Inf Model· June 2025

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Large Language Models as Tools for Molecular Toxicity Prediction: AI Insights into Cardiotoxicity.
Hengzheng Yang, Jian Xiu, Weiqi Yan, Kaifeng Liu, Huizi Cui

J Chem Inf Model· March 2025

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Discovery of TRPV4-Targeting Small Molecules with Anti-Influenza Effects Through Machine Learning and Experimental Validation.
Yan Sun, Jiajing Wu, Beilei Shen, Hengzheng Yang, Huizi Cui

Int J Mol Sci· February 2025

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Network Pharmacology and Bioinformatics Study of Six Medicinal Food Homologous Plants Against Colorectal Cancer.
Xinyue Zhao, Jian Xiu, Hengzheng Yang, Weiwei Han, Yue Jin

Int J Mol Sci· January 2025

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Probing the mechanisms of hydrazide-based HDAC inhibitors binding to HDAC3 using Gaussian accelerated molecular dynamics (GaMD) simulations.
Fangfang Guo, Hengzheng Yang, Xue Bai, Jiaying Li, Weiwei Han

J Biomol Struct Dyn· December 2024

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Unveiling the Anti-Obesity Potential of Thunder God Vine: Network Pharmacology and Computational Insights into Celastrol-like Molecules.
Siyun Zheng, Hengzheng Yang, Jingxian Zheng, Yidan Wang, Bo Jia

Int J Mol Sci· November 2024

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Using Gaussian accelerated molecular dynamics combined with Markov state models to explore the mechanism of action of new oral inhibitors on Complex I.
Fangfang Guo, Hengzheng Yang, Shihong Li, Yongxin Jiang, Xue Bai

Comput Biol Med· July 2024

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Elucidating the structural basis of vitamin B derivatives as novel potent inhibitors of PTP1B: Insights from inhibitory mechanisms using Gaussian accelerated molecular dynamics (GaMD) and in vitro study.
Wencheng Zhao, Hengzheng Yang, Huizi Cui, Wannan Li, Shu Xing

Int J Biol Macromol· May 2024

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Building a Kokumi Database and Machine Learning-Based Prediction: A Systematic Computational Study on Kokumi Analysis.
Yi He, Kaifeng Liu, Xiangyu Yu, Hengzheng Yang, Weiwei Han

J Chem Inf Model· April 2024

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Molecular mechanisms of metal ions in regulating the catalytic efficiency of D-psicose 3-epimerase revealed by multiple short molecular dynamic simulations and free energy predictions.
Congcong Li, Jing Wang, Yi Li, Bo Chen, Jin Tao, Hengzheng Yang

J Biomol Struct Dyn· March 2021

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Computational Study on the Effect of Inactivating/Activating Mutations on the Inhibition of MEK1 by Trametinib.
Jingxuan Zhu, Congcong Li, Hengzheng Yang, Xiaoqing Guo, Tianci Huang

Int J Mol Sci· March 2020

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