Lifei Wang

12PUBLICATIONS
6CO-AUTHORS
Theoretical quantum chemistryMolecular targetsBiomolecular modelling and designCheminformatics and quantitative structure-activity relationshipsBioinformatic methods development
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Publications (12)

|Jun 25, 2026
Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

|Mar 13, 2025
Binding Mechanism of Inhibitors to CDK6 Deciphered by Multiple Independent Molecular Dynamics Simulations and Free Energy Predictions.

Lifei Wang, Yan Wang, Lulu Zhang

|Feb 17, 2025
Quantum state-to-state dynamics of C(3P) + H2(X1Σg+) → CH(2Π) + H(2S) reaction based on a new CH2 (X3A'') potential energy surface.

Juan Zhao, Daguang Yue, Dong Liu

|Jun 12, 2023
Dynamics of C(3P) + OH(X 2Π) reaction on the new global HCO(X2A') potential energy surface.

Lulu Zhang, Juan Zhao, Lifei Wang

|Mar 29, 2023
Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations.

Lifei Wang, Yan Wang, Yingxia Yu

|Nov 07, 2022
Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes.

Lifei Wang, Dan Lu, Yan Wang

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Frequent Collaborators

5 joint publications

Lulu Zhang

2 joint publications

Zhiyong Yang

2 joint publications

Juan Zhao

2 joint publications

Yuzhi Song