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Chem Catalysis|March 30, 2026
Machine Learning/Molecular Mechanics Enzymology for the Next Generation of Computational Enzymatic CatalysisXujian Wang, Junmei Wang, Wan-Lu LiACS Omega|December 19, 2022
Application of Novel Azetidinium Cationic Polyurethane Dispersion Finishing Agent for Wool FabricsXin Chen, Xujian Wang, Xuekang Yu, et al.Minerva Anestesiologica|March 4, 2025
Effects of esketamine on postoperative pain and inflammatory factors in children undergoing tonsillectomy and adenoidectomyYuchang Zhu, Xujian Wang, Lifeng Wang, et al.Journal of Chemical Theory and Computation|July 4, 2025
Accurate Free Energy Calculation via Multiscale Simulations Driven by Hybrid Machine Learning and Molecular Mechanics PotentialsXujian Wang, Xiongwu Wu, Bernard R Brooks, et al.Archives of Microbiology|June 9, 2025
Effects of combining lysozyme, ultrasound, and heat treatments on the inactivation of Bacillus subtilis sporesPeng Tian, Xujian Wang, Gaili Zhu, et al.Molecules (Basel, Switzerland)|March 13, 2024
Mechanism of Mutation-Induced Effects on the Catalytic Function of TEV Protease: A Molecular Dynamics StudyJingyao Wang, Yicong Xu, Xujian Wang, et al.BMC Anesthesiology|April 29, 2021
Labor epidural analgesia versus without labor epidural analgesia for multiparous women: a retrospective case control studyShuzhi Luo, Zhaowen Chen, Xujian Wang, et al.The Journal of Physical Chemistry. B|May 5, 2026
Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB PredictionTaoyu Niu, Xibing He, Viet Hoang Man, et al.Journal of Chemical Theory and Computation|February 25, 2025
TinkerModeller: An Efficient Tool for Building Biological Systems in Tinker SimulationsXujian Wang, Haodong Liu, Yu Li, et al.Nature Communications|May 13, 2026
Multiscale machine learning molecular mechanics for mechanism and stereoselectivity of Diels-Alderase catalysisXujian Wang, Haocheng Tang, Xiongwu Wu, et al.Pageof 2