Publications by authors named "Xiaoliang Pan"

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Non-clinical and first-in-human characterization of ECC5004/AZD5004, a novel once-daily, oral small-molecule GLP-1 receptor agonist.
Amina Z Haggag, Jianfeng Xu, Laurie Butcher, Sandra Pagnussat, Graeme Davies, Xiaoliang Pan

Diabetes Obes Metab· February 2025

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On the entanglement of chromophore and solvent orbitals.
Xinwei Ji, Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan

J Chem Phys· February 2025

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Exploring CRISPR-Cas9 HNH-Domain-Catalyzed DNA Cleavage Using Accelerated Quantum Mechanical Molecular Mechanical Free Energy Simulation.
Richard Van, Xiaoliang Pan, Saadi Rostami, Jin Liu, Pratul K Agarwal

Biochemistry· January 2025

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Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions.
Abdul Raafik Arattu Thodika, Xiaoliang Pan, Yihan Shao, Kwangho Nam

J Chem Theory Comput· January 2025

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Training machine learning potentials for reactive systems: A Colab tutorial on basic models.
Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer

J Comput Chem· April 2024

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Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions.
Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao

J Chem Theory Comput· November 2023

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Shikonin promotes hypertrophic scar repair by autophagy of hypertrophic scar-derived fibroblasts.
Qing Zhang, Maomao Wang, Xingwang Deng, Dan Zhao, Fang Zhao, Xiaoliang Pan

Acta Cir Bras· October 2023

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Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation.
Ryan Snyder, Bryant Kim, Xiaoliang Pan, Yihan Shao, Jingzhi Pu

J Chem Phys· August 2023

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Perspective: Reference-Potential Methods for the Study of Thermodynamic Properties in Chemical Processes: Theory, Applications, and Pitfalls.
Jia-Ning Wang, Yuanfei Xue, Pengfei Li, Xiaoliang Pan, Meiting Wang

J Phys Chem Lett· May 2023

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Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations.
Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao

RSC Adv· January 2023

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Facilitating QM/MM free energy simulations by Gaussian process regression with derivative observations.
Ryan Snyder, Bryant Kim, Xiaoliang Pan, Yihan Shao, Jingzhi Pu

Phys Chem Chem Phys· October 2022

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Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs.
Vardhan Satalkar, Enrico Benassi, Yuezhi Mao, Xiaoliang Pan, Chongzhao Ran

J Photochem Photobiol A Chem· October 2022

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Oxymatrine promotes hypertrophic scar repair through reduced human scar fibroblast viability, collagen and induced apoptosis via autophagy inhibition.
Xingwang Deng, Fang Zhao, Dan Zhao, Qing Zhang, Yongzhao Zhu, Xiaoliang Pan

Int Wound J· August 2022

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Visualization of Electron Density Changes Along Chemical Reaction Pathways.
Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei

Mol Phys· August 2022

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Accelerating Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian.
Xiaoliang Pan, Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu

J Phys Chem B· June 2022

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Affordable Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential.
Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li, Xiaoliang Pan

J Phys Chem A· December 2021

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LiMnNiCoO nanosheets with porous structure as a high-performance cathode material for lithium-ion batteries.
Zhi Gao, Wenliang Sun, Xiaoliang Pan, Shikun Xie, Lijun Liu

RSC Adv· November 2021

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Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions.
Xiaoliang Pan, Junjie Yang, Richard Van, Evgeny Epifanovsky, Junming Ho

J Chem Theory Comput· September 2021

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[Study on the correlation between the content of bone morphogenetic protein 2 in demineralized bone matrix and its osteogenic activity and ].
Miao Li, Yulong Bai, Xiaoliang Pan, Jingjing Wang, Weiming Chen

Zhongguo Xiu Fu Chong Jian Wai Ke Za Zhi· May 2021

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Accelerated Computation of Free Energy Profile at Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM.
Jia-Ning Wang, Wei Liu, Pengfei Li, Yan Mo, Wenxin Hu, Xiaoliang Pan

J Chem Theory Comput· March 2021

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Rational Design and Intramolecular Cyclization of Hotspot Peptide Segments at YAP-TEAD4 Complex Interface.
Dingwa Zhang, Deyong He, Xiaoliang Pan, Lijun Liu

Protein Pept Lett· January 2021

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A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.
Xiaoliang Pan, Kwangho Nam, Evgeny Epifanovsky, Andrew C Simmonett, Edina Rosta

J Chem Phys· January 2021

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Controllable preparation of one-dimensional LiMnNiCoO cathode materials for high-performance lithium-ion batteries.
Zhi Gao, Jiayi Zhao, Xiaoliang Pan, Lijun Liu, Shikun Xie

RSC Adv· January 2021

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Accelerated Computation of Free Energy Profile at Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States.
Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo, Xiaoliang Pan

J Chem Theory Comput· November 2020

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Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical 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

Phys Chem Chem Phys· October 2019

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