Wensheng Cai

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 64

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

University of Science and Technology of China (PHD)

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

Education History

University of Science and Technology of China

China

PHD

Publications

Yuelei Hao, Xuyang Liu, Haohao Fu, Xueguang Shao, Wensheng Cai
PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy. Bioinformatics (Oxford, England) 40 (8) (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 (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)
Ke Wang, Wensheng Cai
Aggregation, structure and water permeability of membrane-embedded helical Aβ oligomers. Physical chemistry chemical physics : PCCP 26 (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)
Yuelei Hao, Xuyang Liu, Haohao Fu, Xueguang Shao, Wensheng Cai
PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy. Bioinformatics (Oxford, England) 40 (8) (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)
Ke Wang, Wensheng Cai
Aggregation, structure and water permeability of membrane-embedded helical Aβ oligomers. Physical chemistry chemical physics : PCCP (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)
Ke Wang, Wensheng Cai
Aggregation, structure and water permeability of membrane-embedded helical Aβ oligomers. Physical chemistry chemical physics : PCCP 26 (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 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)
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)
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)
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)
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)
Yan Sun, Wensheng Cai, Xueguang Shao
Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy. Molecules (Basel, Switzerland) 27 (2) (2022)
Haohao Fu, Haochuan Chen, Marharyta Blazhynska, Emma Goulard Coderc de Lacam, Florence Szczepaniak, Anna Pavlova, Xueguang Shao, James C Gumbart, François Dehez, Benoît Roux, Wensheng Cai, Christophe Chipot
Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations. Nature protocols 17 (4) (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)
Haochuan Chen, Dylan Ogden, Shashank Pant, Wensheng Cai, Emad Tajkhorshid, Mahmoud Moradi, Benoı T Roux, Christophe J Chipot
A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls. Journal of chemical theory and computation 18 (3) (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)
Zhiyou Zong, Scott Mazurkewich, Caroline S Pereira, Haohao Fu, Wensheng Cai, Xueguang Shao, Munir S Skaf, Johan Larsbrink, Leila Lo Leggio
Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion. Nature communications 13 (1) (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)
Haochuan Chen, Julio D C Maia, Brian K Radak, David J Hardy, Wensheng Cai, Christophe J Chipot, Emad Tajkhorshid
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. Journal of chemical information and modeling 60 (11) (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)
Bo Dong, Shuangli Du, Chunxiao Wang, Haohao Fu, Qiang Li, Nannan Xiao, Jie Yang, Xue Xue, Wensheng Cai, Dingbin Liu
Reversible Self-Assembly of Nanoprobes in Live Cells for Dynamic Intracellular pH Imaging. ACS nano 13 (2) (2019)
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)
Pengjuan Zhang, Haohao Fu, Shuangli Du, Fengchao Wang, Jie Yang, Wensheng Cai, Dingbin Liu
Click RNA for Rapid Capture and Identification of Intracellular MicroRNA Targets. Analytical chemistry 91 (24) (2019)
Marco Marazzi, Hugo Gattuso, Angelo Giussani, Hong Zhang, Miriam Navarrete-Miguel, Christophe J Chipot, Wensheng Cai, Daniel Roca-Sanjuán, François Dehez, Antonio Monari
Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin. The journal of physical chemistry letters 10 (22) (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)
Hong Zhang, Hugo Gattuso, Elise Dumont, Wensheng Cai, Antonio Monari, Christophe Chipot, François Dehez
Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA. Molecules (Basel, Switzerland) 23 (2) (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)
Haohao Fu, Wensheng Cai, Jérôme Hénin, Benoı T Roux, Christophe J Chipot
New Coarse Variables for the Accurate Determination of Standard Binding Free Energies. Journal of chemical theory and computation 13 (11) (2017)
Haohao Fu, Xueguang Shao, Christophe J Chipot, Wensheng Cai
The lubricating role of water in the shuttling of rotaxanes. Chemical science 8 (7) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Wensheng Cai