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List of works by Jingzhi Pu

Accelerating <i>Ab Initio</i> Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian

scientific article published in 2022

Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability

scientific article published on 01 November 2021

Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

scientific article published on 01 September 2021

Mapping Free Energy Pathways for ATP Hydrolysis in the ABC Transporter HlyB by the String Method

scientific article published on 16 October 2018

Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force

scientific article published on 20 July 2021

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