Publications by authors named "Boping Liu"

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Correction to "Discovery of an Orally Bioavailable Reversible Covalent SARS-CoV-2 M Inhibitor with Pan-Coronavirus Activity".
Qian Wen Tan, Subramanyam Vankadara, Jia Yi Fong, Yi Yang See, Nithya Baburajendran, Boping Liu

J Med Chem· December 2025

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FragOPT: An ML-Driven Computational Workflow for Rational Fragments Optimization Toward Lead Compounds.
Xiaoyan Wu, Luming Meng, Jianqiang Zheng, Junwen Huang, Yongbin Huang, Boping Liu

J Chem Inf Model· October 2025

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Discovery of an Orally Bioavailable Reversible Covalent SARS-CoV-2 M Inhibitor with Pan-Coronavirus Activity.
Qian Wen Tan, Subramanyam Vankadara, Jia Yi Fong, Yi Yang See, Nithya Baburajendran, Boping Liu

J Med Chem· August 2025

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Towards novel small-molecule inhibitors blocking PD-1/PD-L1 pathway: From explainable machine learning models to molecular dynamics simulation.
Xiaoyan Wu, Jingyi Liang, Luming Meng, Bingfeng Wang, Boping Liu

Int J Biol Macromol· December 2024

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Button-Push On-Demand Synthesis for Rapid Optimization of Antiviral Peptidomimetics.
Duanshuai Tian, Ting Wei Tan, Ronald Toh Kuan Hai, Gan Wang, Fadhil Peer Mohamed, Boping Liu

J Am Chem Soc· November 2024

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Molecular design of hydroxamic acid-based derivatives as urease inhibitors of Helicobacter pylori.
Na Wang, Xiaoyan Wu, Jianhuai Liang, Boping Liu, Bingfeng Wang

Mol Divers· August 2024

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Molecular insight into binding affinities and blockade effects of selected flavonoid compounds on the PD-1/PD-L1 pathway.
Yan Guo, Jinchang Tong, Jianhuai Liang, Kaixin Shi, Xinyue Song, Boping Liu

RSC Adv· August 2024

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Revealing the Effect of the Molecular Weight Distribution on the Chain Diffusion and Crystallization Process under a Branched Trimodal Polyethylene System.
Min Cai, Xuelian He, Boping Liu

Polymers (Basel)· January 2024

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Effect of Fragment 1 on the Binding of Epigallocatechin Gallate to the PD-L1 Dimer Explored by Molecular Dynamics.
Yan Guo, Yilin Guo, Zichao Guo, Boping Liu, Jianguo Xu

Molecules· November 2023

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Induction of reproductive injury by bisphenol A and the protective effects of cyanidin-3-O-glucoside and protocatechuic acid in rats.
Ruijing Liu, Boping Liu, Lingmin Tian, Xiaoyan Wu, Xusheng Li

Sci Total Environ· July 2023

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Unraveling the influential mechanism of short-chain branching on the crystallization of trimodal polyethylene by molecular dynamics simulation.
Min Cai, Xuelian He, Zhen Liu, Boping Liu

Phys Chem Chem Phys· July 2023

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Untargeted Lipidomics Revealed the Protective Effects of Cyanidin-3--glucoside on Bisphenol A-Induced Liver Lipid Metabolism Disorder in Rats.
Ruijing Liu, Yulong Jin, Boping Liu, Qing Zhang, Xusheng Li

J Agric Food Chem· January 2023

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Approaching the Dimerization Mechanism of Small Molecule Inhibitors Targeting PD-L1 with Molecular Simulation.
Jianhuai Liang, Bingfeng Wang, Yang Yang, Boping Liu, Yulong Jin

Int J Mol Sci· January 2023

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Is the Triggering of PD-L1 Dimerization a Potential Mechanism for Food-Derived Small Molecules in Cancer Immunotherapy? A Study by Molecular Dynamics.
Xiaoyan Wu, Na Wang, Jianhuai Liang, Bingfeng Wang, Yulong Jin, Boping Liu

Int J Mol Sci· January 2023

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A Warhead Substitution Study on the Coronavirus Main Protease Inhibitor Nirmatrelvir.
Subramanyam Vankadara, Monique Danielle Dawson, Jia Yi Fong, Qin Yao Oh, Qi An Ang, Boping Liu

ACS Med Chem Lett· August 2022

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Effects of Bisphenol A on reproductive toxicity and gut microbiota dysbiosis in male rats.
Ruijing Liu, Dongbao Cai, Xusheng Li, Boping Liu, Jiali Chen

Ecotoxicol Environ Saf· July 2022

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Exposure to Bisphenol A Caused Hepatoxicity and Intestinal Flora Disorder in Rats.
Ruijing Liu, Boping Liu, Lingmin Tian, Xinwei Jiang, Xusheng Li

Int J Mol Sci· July 2022

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Fragment-based lead discovery of indazole-based compounds as AXL kinase inhibitors.
Pearly Shuyi Ng, Klement Foo, Sandra Sim, Gang Wang, Chuhui Huang, Boping Liu

Bioorg Med Chem· November 2021

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Molecular Mechanism of Food-Derived Polyphenols on PD-L1 Dimerization: A Molecular Dynamics Simulation Study.
Yan Guo, Jianhuai Liang, Boping Liu, Yulong Jin

Int J Mol Sci· October 2021

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A head-to-head comparison of the inhibitory activities of 15 peptidomimetic SARS-CoV-2 3CLpro inhibitors.
Subramanyam Vankadara, Yun Xuan Wong, Boping Liu, Yi Yang See, Li Hong Tan

Bioorg Med Chem Lett· September 2021

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Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors*.
David Quach, Guanghui Tang, Jothi Anantharajan, Nithya Baburajendran, Anders Poulsen, Boping Liu

Angew Chem Int Ed Engl· July 2021

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Copolyesters of ε-caprolactone and l-lactide catalyzed by a tetrabutylammonium phthalimide--oxyl organocatalyst.
Zhiheng Feng, Li Wu, Huan Dong, Boping Liu, Ruihua Cheng

RSC Adv· May 2021

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Molecular Mechanism of Small-Molecule Inhibitors in Blocking the PD-1/PD-L1 Pathway through PD-L1 Dimerization.
Yan Guo, Yulong Jin, Bingfeng Wang, Boping Liu

Int J Mol Sci· April 2021

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Mechanistic investigation of zinc-promoted silylation of phenylacetylene and chlorosilane: a combined experimental and computational study.
Pan Huang, Zhen Liu, Yunqi Shao, Shifeng Deng, Boping Liu

Phys Chem Chem Phys· October 2020

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Mechanistic Understanding on the Role of Cu Species over the CuO /TiO Catalyst for CO Photoreduction.
Yujie Wang, Shiheng Deng, Boping Liu, Yulong Jin

ACS Omega· July 2020

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