Wensheng Cai

Shenzhen University — China

Chemistry · Physical Sciences

49h-index9.6kcitations371works7.82yr avg
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Research Topics

Spectroscopy and Chemometric Analyses(134), Spectroscopy Techniques in Biomedical and Chemical Research(88), Protein Structure and Dynamics(53), Water Quality Monitoring and Analysis(51), Advanced Chemical Sensor Technologies(40)

Publications371 total

Revealing and Distinguishing the Binding Sites of Agonists/Antagonists on the MrgprX2 by CMC-MD Strategy
Analytical Chemistry·2025
Conformation–Activity Relationship of Amphiphilic <scp>l</scp> -Alanine and <scp>l</scp> -Lysine Block Copolymers: From Dynamic Ice-Inhibition Mechanisms to Rational Molecular Design
Biomacromolecules·2025· 1 cited
From AI-Driven Sequence Generation to Molecular Simulation: A Comprehensive Framework for Antimicrobial Peptide Discovery
Journal of Chemical Information and Modeling·2025· 1 cited
Enhanced bi-branch deep learning network for in vivo hyperspectral imaging recognition of organs and tissues
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy·2025· 1 cited
SpeLL: An Agent for Natural Language-Driven Intelligent Spectral Modeling
Journal of Chemical Information and Modeling·2025· 1 cited
A formally exact method for high-throughput absolute binding-free-energy calculations
Nature Computational Science·2025· 5 citedOpen Access
Near-Infrared Spectral Evidence for Water Structures in Icing by Chemometrics and Simulation
Analytical Chemistry·2025
N-methyl-D-aspartate receptors (NMDARs): a glutamate-activated cation channel with biased signaling and therapeutic potential in brain disorders
Pharmacology & Therapeutics·2025· 3 cited
Zooming across the Alchemical Space
The Journal of Physical Chemistry Letters·2025· 6 citedOpen Access
Accurate Prediction of CRISPR/Cas13a Guide Activity Using Feature Selection and Deep Learning
Journal of Chemical Information and Modeling·2025
Head-to-Tail Cyclization Enhances Ice-Growth Inhibition by Linear Threonine Oligomers
Journal of Chemical Information and Modeling·2025· 4 cited
Identification of novel inhibitors for epidermal growth factor receptor tyrosine kinase using absolute binding free-energy simulations
International Journal of Biological Macromolecules·2025· 6 cited
Sialylation Shields Glycoproteins from Oxidative Stress: Mechanistic Insights into Sialic Acid Oxidation and Structural Stability
Journal of the American Chemical Society·2025· 7 cited
Flexible Tail of Antimicrobial Peptide PGLa Facilitates Water Pore Formation in Membranes
The Journal of Physical Chemistry B·2025· 2 cited
Unmixing Autoencoder for Image Reconstruction from Hyperspectral Data
Analytical Chemistry·2024· 6 cited
Screening Fast-Mode Motion in Collective Variable Discovery for Biochemical Processes
Journal of Chemical Theory and Computation·2024· 1 cited
Proton‐Mediated Dynamic Nestling of DNA Payloads Within Size‐Matched MOFs Nanochannels for Smart Intracellular Delivery
Small·2024· 3 cited
Local adaptive insulation in amorphous powder cores with low core loss and high DC bias via ultrasonic rheomolding
Nature Communications·2024· 16 citedOpen Access
Boosting Enzyme Activity in Biomass Conversion by Modulating the Hydrolysis Process of Cellobiohydrolases
ACS Catalysis·2024· 7 citedOpen Access
Author response for "Chemometrics: A Vital Implement for Understanding the Water Structures by Near‐Infrared Spectroscopy"
2024
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Frequent Co-authors

Xueguang Shao(40), Christophe Chipot(16), Haohao Fu(11), Haochuan Chen(6), Longjiu Cheng(4), Xiaoyu Cui(4), François Dehez(3), Yankun Li(2), Peng Liu(2), Tianjiang Sun(2), Ke Wang(2), Zhanliang Tao(2), James C. Gumbart(2), Benoı̂t Roux(2), Yuhong Xiang(2), Xihui Bian(2), Tingting Sun(2), Xuming Yuan(1), Shibing Zheng(1), Jinqing Shi(1)