Xujian Wang

7PUBLICATIONS
10CO-AUTHORS
Process control and simulationStatistical mechanics in chemistryChemical thermodynamics and energeticsChemical and thermal processes in energy and combustionFormal methods for software
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Publications (7)

|May 18, 2026
MAPLE: a machine-learning force-field-native platform for automated reaction modeling and enzyme design.

|May 13, 2026
Multiscale machine learning molecular mechanics for mechanism and stereoselectivity of Diels-Alderase catalysis.

|May 05, 2026
Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB Prediction.

|Dec 08, 2025
Redefining Computational Enzymology with Multiscale Machine Learning/Molecular Mechanics: Catalytic Mechanism and Stereoselectivity in Diels-Alderases.

Xujian Wang, Haocheng Tang, Xiongwu Wu

|Jul 04, 2025
Accurate Free Energy Calculation via Multiscale Simulations Driven by Hybrid Machine Learning and Molecular Mechanics Potentials.

Xujian Wang, Xiongwu Wu, Bernard R Brooks

|Feb 25, 2025
TinkerModeller: An Efficient Tool for Building Biological Systems in Tinker Simulations.

Xujian Wang, Haodong Liu, Yu Li

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Frequent Collaborators

5 joint publications

Wan-Lu Li

3 joint publications

Junmei Wang

2 joint publications

Haodong Liu

2 joint publications

Jiahuang Li