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6 results in Authors: Jingzhi Pu

Theoretical and Computational Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching

Xiaoliang Pan, Pengfei Li, Junming Ho, Jingzhi Pu, Ye Mei, Yihan Shao

Version 1 posted 16 July 2019

587

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Theoretical and Computational Chemistry

Working Paper

Accelerating ab initio QM/MM Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semi-empirical QM/MM Hamiltonian

Xiaoliang Pan, Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam, Yihan Shao

Version 1 posted 04 April 2022

414

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Theoretical and Computational Chemistry

Working Paper

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

Xiaoliang Pan, junjie yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang, Jingzhi Pu, Ye Mei, Kwangho Nam, Yihan Shao

Version 1 posted 09 June 2021

682

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Citations

Organic Chemistry

Working Paper

Photoinduced Site-Selective C-H Functionalization by Pyridine N-oxide Based HAT Catalysts

Yongming Deng, Ban Wang, Cristina Ascenzi Pettenuzzo, Jujhar Singh, Gavin Mccabe, Logan Clark, Ryan Young, Jingzhi Pu

Version 1 posted 22 June 2022

958

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Citations

Theoretical and Computational Chemistry

Working Paper

The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models

Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer, Richard Van, Andrew Chesney, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao

Version 1 posted 25 August 2023

582

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Theoretical and Computational Chemistry

Working Paper

Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions

Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao

Version 1 posted 25 August 2023

411

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6 results in Jingzhi Pu in Authors: Jingzhi Pu

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching

Accelerating ab initio QM/MM Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semi-empirical QM/MM Hamiltonian

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

Photoinduced Site-Selective C-H Functionalization by Pyridine N-oxide Based HAT Catalysts

The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models

Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions

6 results in Authors: Jingzhi Pu