Xueguang Shao

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 57

Top Topics

Aqueous Solution

Molecular Dynamics

Transition Metal

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry. B

The journal of physical chemistry letters

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Haohao Fu, Hengwei Bian, Xueguang Shao, Wensheng Cai
Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning. The journal of physical chemistry letters (2024)
Haohao Fu, Hengwei Bian, Xueguang Shao, Wensheng Cai
Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning. The journal of physical chemistry letters 15 (6) (2024)
Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao
AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology. Journal of chemical information and modeling (2024)
Hengwei Bian, Xueguang Shao, Wensheng Cai, Haohao Fu
Understanding the Reversible Binding of a Multichain Protein-Protein Complex through Free-Energy Calculations. The journal of physical chemistry. B (2024)
Xuyang Liu, Jingya Xing, Haohao Fu, Xueguang Shao, Wensheng Cai
Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence. Journal of chemical theory and computation 20 (2) (2024)
Xuyang Liu, Jingya Xing, Haohao Fu, Xueguang Shao, Wensheng Cai
Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence. Journal of chemical theory and computation (2024)
Haohao Fu, Hengwei Bian, Xueguang Shao, Wensheng Cai
Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning. The journal of physical chemistry letters 15 (6) (2024)
Hengwei Bian, Xueguang Shao, Wensheng Cai, Haohao Fu
Understanding the Reversible Binding of a Multichain Protein-Protein Complex through Free-Energy Calculations. The journal of physical chemistry. B 128 (15) (2024)
Xuyang Liu, Jingya Xing, Haohao Fu, Xueguang Shao, Wensheng Cai
Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence. Journal of chemical theory and computation 20 (2) (2024)
Hengwei Bian, Xueguang Shao, Wensheng Cai, Haohao Fu
Understanding the Reversible Binding of a Multichain Protein-Protein Complex through Free-Energy Calculations. The journal of physical chemistry. B 128 (15) (2024)
Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao
AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology. Journal of chemical information and modeling 64 (14) (2024)
Haohao Fu, Han Liu, Jingya Xing, Tong Zhao, Xueguang Shao, Wensheng Cai
Deep-Learning-Assisted Enhanced Sampling for Exploring Molecular Conformational Changes. The journal of physical chemistry. B (2023)
Xia Xu, Li Han, Zhen Zheng, Rui Zhao, Lingjun Li, Xueguang Shao, Gongyu Li
Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications. Analytical chemistry 95 (4) (2023)
Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Standard Binding Free-Energy Calculations: How Far Are We from Automation? The journal of physical chemistry. B (2023)
Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao
Interpretable Perturbator for Variable Selection in near-Infrared Spectral Analysis. Journal of chemical information and modeling (2023)
Xia Xu, Li Han, Zhen Zheng, Rui Zhao, Lingjun Li, Xueguang Shao, Gongyu Li
Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications. Analytical chemistry 95 (4) (2023)
Xia Xu, Li Han, Zhen Zheng, Rui Zhao, Lingjun Li, Xueguang Shao, Gongyu Li
Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications. Analytical chemistry 95 (4) (2023)
Xia Xu, Li Han, Zhen Zheng, Rui Zhao, Lingjun Li, Xueguang Shao, Gongyu Li
Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications. Analytical chemistry (2023)
Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao
Explainable Graph Neural Networks with Data Augmentation for Predicting p K a of C-H Acids. Journal of chemical information and modeling (2023)
Xia Xu, Li Han, Zhen Zheng, Rui Zhao, Lingjun Li, Xueguang Shao, Gongyu Li
Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications. Analytical chemistry 95 (4) (2023)
Huaxin Zhou, Haohao Fu, Xueguang Shao, Wensheng Cai
Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations. Journal of chemical information and modeling (2023)
Li Han, Haipeng Wang, Wensheng Cai, Xueguang Shao
Mechanism of Binding of Polyproline to Ice via Interfacial Water: An Experimental and Theoretical Study. The journal of physical chemistry letters (2023)
Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling. Journal of chemical information and modeling (2023)
Li Han, Haipeng Wang, Wensheng Cai, Xueguang Shao
Mechanism of Binding of Polyproline to Ice via Interfacial Water: An Experimental and Theoretical Study. The journal of physical chemistry letters 14 (18) (2023)
Biao Ma, Wensheng Cai, Xueguang Shao
Analyzing the Water Confined in Hydrogel Using Near-Infrared Spectroscopy. Applied spectroscopy 76 (7) (2022)
Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao
Spectral Encoder to Extract the Features of Near-Infrared Spectra for Multivariate Calibration. Journal of chemical information and modeling 62 (16) (2022)
Weijia Zhang, Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai
Revealing the Mechanism of Irreversible Binding of Antifreeze Glycoproteins to Ice. The journal of physical chemistry. B 126 (50) (2022)
Weijia Zhang, Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai
Revealing the Mechanism of Irreversible Binding of Antifreeze Glycoproteins to Ice. The journal of physical chemistry. B 126 (50) (2022)
Han Liu, Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects. Journal of chemical information and modeling 62 (16) (2022)
Chongwen Xiong, Biao Ma, Teng Qiu, Xiaoyu Li, Xueguang Shao, Longhai Guo
In situ insight into the self-assembly evolution of ABA-type block copolymers in water during the gelation process using infrared spectroscopy and near-infrared spectroscopy. Physical chemistry chemical physics : PCCP 24 (28) (2022)
Weijia Zhang, Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai
Revealing the Mechanism of Irreversible Binding of Antifreeze Glycoproteins to Ice. The journal of physical chemistry. B 126 (50) (2022)
Ke Wang, Xueguang Shao, Wensheng Cai
Binding Models of Aβ42 Peptide with Membranes Explored by Molecular Simulations. Journal of chemical information and modeling (2022)
Weijia Zhang, Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai
Revealing the Mechanism of Irreversible Binding of Antifreeze Glycoproteins to Ice. The journal of physical chemistry. B (2022)
Haohao Fu, Xueguang Shao, Wensheng Cai
Computer-aided design of molecular machines: techniques, paradigms and difficulties. Physical chemistry chemical physics : PCCP 24 (3) (2022)
Haohao Fu, Yan Zhou, Xiang Jing, Xueguang Shao, Wensheng Cai
Meta-Analysis Reveals That Absolute Binding Free-Energy Calculations Approach Chemical Accuracy. Journal of medicinal chemistry 65 (19) (2022)
Mengyao Miao, Xueguang Shao, Wensheng Cai
Conformational Change from U- to I-Shape of Ion Transporters Facilitates K + Transport across Lipid Bilayers. The journal of physical chemistry. B 126 (7) (2022)
Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai
Do antifreeze proteins generally possess the potential to promote ice growth? Physical chemistry chemical physics : PCCP 24 (13) (2022)
Han Liu, Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein-Ligand Binding Affinities Dominated by Cation-π Interactions. Journal of chemical theory and computation 17 (7) (2021)
Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai
Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It. Journal of chemical information and modeling (2021)
Haochuan Chen, Haohao Fu, Christophe J Chipot, Xueguang Shao, Wensheng Cai
Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential. Journal of chemical theory and computation 17 (7) (2021)
Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe J Chipot
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation. Journal of chemical information and modeling 62 (1) (2021)
Hong Zhang, Wensheng Cai, Xueguang Shao
Regulation of aquaporin-3 water permeability by hyaluronan. Physical chemistry chemical physics : PCCP 23 (45) (2021)
Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe J Chipot
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations. Journal of chemical information and modeling 61 (5) (2021)
Hong Zhang, Yichang Guo, Christophe J Chipot, Wensheng Cai, Xueguang Shao
Nanomachine-Assisted Ion Transport Across Membranes: From Mechanism to Rational Design and Applications. The journal of physical chemistry letters 12 (13) (2021)
Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai, Christophe J Chipot
Accurate Description of Cation-π Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost. Journal of chemical theory and computation 16 (10) (2020)
Heying Feng, Haohao Fu, Xueguang Shao, Wensheng Cai
Insights into directional movement in molecular machines from free-energy calculations. Physical chemistry chemical physics : PCCP 22 (15) (2020)
Haohao Fu, Christophe J Chipot, Wensheng Cai, Xueguang Shao
Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions. The journal of physical chemistry letters 12 (1) (2020)
Cai Zhang, Xiaoyu Cui, Jie Yang, Xueguang Shao, Yuying Zhang, Dingbin Liu
Stimulus-responsive surface-enhanced Raman scattering: a "Trojan horse" strategy for precision molecular diagnosis of cancer. Chemical science 11 (24) (2020)
Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe J Chipot
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape. Journal of chemical information and modeling 60 (11) (2020)
Zhiyou Zong, Qiyu Li, Zhangyong Hong, Haohao Fu, Wensheng Cai, Christophe J Chipot, Huifeng Jiang, Dongyuan Zhang, Shulin Chen, Xueguang Shao
Lysine Mutation of the Claw-Arm-Like Loop Accelerates Catalysis by Cellobiohydrolases. Journal of the American Chemical Society 141 (36) (2019)
Hong Zhang, Haohao Fu, Xueguang Shao, François Dehez, Christophe J Chipot, Wensheng Cai
Changes in Microenvironment Modulate the B- to A-DNA Transition. Journal of chemical information and modeling 59 (5) (2019)
Shuangli Du, Haohao Fu, Xueguang Shao, Christophe J Chipot, Wensheng Cai
Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force Field. Journal of chemical theory and computation 15 (3) (2019)
Haohao Fu, Xueguang Shao, Wensheng Cai, Christophe J Chipot
Taming Rugged Free Energy Landscapes Using an Average Force. Accounts of chemical research 52 (11) (2019)
Haohao Fu, Hong Zhang, Haochuan Chen, Xueguang Shao, Christophe J Chipot, Wensheng Cai
Zooming across the Free-Energy Landscape: Shaving Barriers, and Flooding Valleys. The journal of physical chemistry letters 9 (16) (2018)
Dan Cheng, Wensheng Cai, Xueguang Shao
Understanding the Interaction Between Oligopeptide and Water in Aqueous Solution Using Temperature-Dependent Near-Infrared Spectroscopy. Applied spectroscopy 72 (9) (2018)
Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe J Chipot, Wensheng Cai
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines. Journal of chemical information and modeling 58 (7) (2018)
Haohao Fu, James C Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe J Chipot
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations. Journal of chemical information and modeling 58 (3) (2018)