Xiaoliang Pan - Dissemin

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All papers authored by Xiaoliang Pan

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2021 Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li

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, Xiaoliang Pan

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, Yan Mo

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, Lu Wang

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, Ye Mei

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Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

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Xiaoliang Pan

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, Junjie Yang, Richard Van, Evgeny Epifanovsky, Junming Ho

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, Ye Mei

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

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Jia-Ning Wang, Wei Liu, Pengfei Li, Yan Mo

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, Wenxin Hu, Jun Zheng, Xiaoliang Pan

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, Ye Mei

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Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM

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Xiaoliang Pan

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, Evgeny Epifanovsky, Andrew C. Simmonett

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A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2020 Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo

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, Jun Zheng, Xiaoliang Pan

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, Ye Mei

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Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States

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2019 Hari R. Khatri, Changho Han, Erica Luong, Xiaoliang Pan

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, Amna T. Adam, Maali D. Alshammari, Yihan Shao

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, David A. Colby

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Controlling the Cleavage of Carbon–Carbon Bonds To Generate α,α-Difluorobenzyl Carbanions for the Construction of Difluoromethylbenzenes

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Renmeng Liu

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, Genwei Zhang, Mei Sun, Xiaoliang Pan

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Integrating a generalized data analysis workflow with the Single-probe mass spectrometry experiment for single cell metabolomics

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Vardhan Satalkar, Theo A. Rusmore, Elizabeth Phillips, Xiaoliang Pan

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, Enrico Benassi, Qin Wu, Chongzhao Ran, Yihan Shao

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Computational modeling of curcumin-based fluorescent probe molecules

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Xiaoliang Pan

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, Pengfei Li, Jingzhi Pu, Ye Mei

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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

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2018 Pengfei Li, Xiangyu Jia

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, Xiaoliang Pan

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, Ye Mei

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Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation

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2016 Xiaoliang Pan

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, Steven D. Schwartz

Conformational Heterogeneity in the Michaelis Complex of Lactate Dehydrogenase: An Analysis of Vibrational Spectroscopy Using Markov and Hidden Markov Models

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2015 Xiaoliang Pan

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, Steven D. Schwartz

Free Energy Surface of the Michaelis Complex of Lactate Dehydrogenase: A Network Analysis of Microsecond Simulations

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2013 Xiao-Liang Pan

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, Yi-Xuan Zhou, Wei Liu, Jing-Yao Liu, Hai Dong

Stereoelectronic control of cleavage of dioxolane five-membered ring on carbohydrates

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Xiao-Liang Pan

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, Wei Liu, Jing-Yao Liu

Mechanism of the Glycosylation Step Catalyzed by Human α-Galactosidase: A QM/MM Metadynamics Study

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2012 Xiao-Liang Pan

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, Feng-Chao Cui, Wei Liu, Jing-Yao Liu

QM/MM Study on the Catalytic Mechanism of Heme-Containing Aliphatic Aldoxime Dehydratase

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Hai Dong, Yixuan Zhou, Xiaoliang Pan

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, Fengchao Cui, Wei Liu, Jingyao Liu, Olof Ramström

Stereoelectronic Control in Regioselective Carbohydrate Protection

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2011 Feng-Chao Cui, Xiao-Liang Pan

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, Wei Liu, Jing-Yao Liu

Elucidation of the methyl transfer mechanism catalyzed by chalcone O-methyltransferase: A density functional study

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Lu Li, Guo-Dong Li, Chang Yan, Xiao-Yue Mu, Xiao-Liang Pan

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, Xiao-Xin Zou, Kai-Xue Wang, Jie-Sheng Chen

Efficient Sunlight-Driven Dehydrogenative Coupling of Methane to Ethane over a Zn+-Modified Zeolite

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Xiao-Liang Pan

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, Feng-Chao Cui, Jing-Yao Liu

Quantum Mechanical/Molecular Mechanical Molecular Dynamics and Free Energy Simulations of the Thiopurine S-Methyltransferase Reaction with 6-Mercaptopurine

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Feng-Chao Cui, Xiao-Liang Pan

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, Jing-Yao Liu

Reaction mechanism of isoflavone O-methyltransferase: A theoretical investigation

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