Xinguo Liu

14PUBLICATIONS
2CO-AUTHORS
Proteins and peptidesBiofabricationMolecular targetsSoftware testing, verification and validationCheminformatics and quantitative structure-activity relationships
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Publications (14)

|May 18, 2026
Gaussian accelerated molecular dynamics uncovers binding mechanism differences between small-molecule inhibitors and Grp94/Hsp90α: elucidating small molecules' selectivity for Grp94.

|May 29, 2025
Molecular mechanism of phosphorylation-mediated impacts on the conformation dynamics of ligand-bound BACE1 probed by Gaussian accelerated molecular dynamics.

Chaoyue Jia, Yanqi Sun, Jianzhong Chen

|Oct 15, 2024
Accelerated molecular dynamics study of the interaction mechanism between small molecule inhibitors and phosphoglycerate mutase 1.

Yanqi Sun, Chaoyue Jia, Shaolong Zhang

|Dec 19, 2023
Insights into the selectivity of a brain-penetrant CDK4/6 vs CDK1/2 inhibitor for glioblastoma used in multiple replica molecular dynamics simulations.

Jiahao Sun, Shanshan Liang, Xinguo Liu

|Oct 17, 2023
Molecular insights and optimization strategies for the competitive binding of engineered ACE2 proteins: a multiple replica molecular dynamics study.

Jiahao Sun, Xinguo Liu, Shaolong Zhang

|Sep 09, 2022
Deciphering the binding mechanism of inhibitors of the SARS-CoV-2 main protease through multiple replica accelerated molecular dynamics simulations and free energy landscapes.

Meng Li, Xinguo Liu, Shaolong Zhang

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Frequent Collaborators

11 joint publications

Jianzhong Chen

2 joint publications

Qinggang Zhang