993 results on '"Shao, Xueguang"'
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2. Deep learning in spectral analysis: Modeling and imaging
3. Structures of water on the surface of anatase TiO2 studied by diffuse reflectance near-infrared spectroscopy
4. Enhanced Sampling Based on Collective Variables
5. Chemometric Studies in Near-Infrared Spectroscopy
6. Ultra-high resolution near-infrared spectrum by wavelet packet transform revealing the hydrogen bond interactions
7. Water as a probe for the temperature-induced self-assembly transition of an amphiphilic copolymer
8. Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations
9. Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion
10. Insight into the stability of protein in confined environment through analyzing the structure of water by temperature-dependent near-infrared spectroscopy
11. Revealing the interactions of water with cryoprotectant and protein by near–infrared spectroscopy
12. PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy.
13. AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology.
14. Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence
15. Understanding the Effect Of Water on Protein Stability in Polymer Hydrogels by Temperature-Dependent Near-Infrared Spectroscopy
16. Understanding the effect of urea on the phase transition of poly(N-isopropylacrylamide) in aqueous solution by temperature-dependent near-infrared spectroscopy
17. Direct non-trilinear decomposition for analyzing high-dimensional data with imperfect trilinearity
18. Knowledge-based genetic algorithm for resolving the near-infrared spectrum and understanding the water structures in aqueous solution
19. Understanding the Reversible Binding of a Multichain Protein–Protein Complex through Free-Energy Calculations.
20. Interpretable Perturbator for Variable Selection in near-Infrared Spectral Analysis.
21. Three–level simultaneous component analysis for analyzing the near–infrared spectra of aqueous solutions under multiple perturbations
22. Interaction between tau and water during the induced aggregation revealed by near-infrared spectroscopy
23. Understanding the complexity of the structures in alcohol solutions by temperature–dependent near–infrared spectroscopy
24. Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations
25. Deep-Learning-Assisted Enhanced Sampling for Exploring Molecular Conformational Changes
26. Standard Binding Free-Energy Calculations: How Far Are We from Automation?
27. Unveiling the Hidden Movements in the Shuttling of Rotaxanes
28. Water as a probe for serum–based diagnosis by temperature– dependent near–infrared spectroscopy
29. High order derivative to investigate the complexity of the near infrared spectra of aqueous solutions
30. A two-level strategy for standardization of near infrared spectra by multi-level simultaneous component analysis
31. Selecting temperature-dependent variables in near-infrared spectra for aquaphotomics
32. In-situ synthesis of quantum dots in the nucleus of live cells.
33. Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning.
34. Explainable Graph Neural Networks with Data Augmentation for Predicting pKa of C–H Acids
35. Determination of Extra- and Intra-Cellular pH Using Characteristic Absorption of Water by Near-Infrared Spectroscopy
36. Mutual factor analysis for quantitative analysis by temperature dependent near infrared spectra
37. Chemometric methods for extracting information from temperature-dependent near-infrared spectra
38. A variable importance criterion for variable selection in near-infrared spectral analysis
39. Chemometric algorithms for analyzing high dimensional temperature dependent near infrared spectra
40. Mechanism of Binding of Polyproline to Ice via Interfacial Water: An Experimental and Theoretical Study
41. Achieving Accurate Standard Protein–Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling
42. A variable differential consensus method for improving the quantitative near-infrared spectroscopic analysis
43. Water can be a probe for sensing glucose in aqueous solutions by temperature dependent near infrared spectra
44. Silver mirror for enhancing the detection ability of near–infrared diffuse reflectance spectroscopy
45. Linear model correction: A method for transferring a near-infrared multivariate calibration model without standard samples
46. Variable space boosting partial least squares for multivariate calibration of near-infrared spectroscopy
47. Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications
48. Resolving Near-Infrared Spectra by Generalized Window Factor Analysis for Understanding Interactions in Aqueous Solution
49. Wavelet Transform Makes Water an Outstanding Near-Infrared Spectroscopic Probe
50. Antifreeze Mechanism of Antifreeze Agents by Near Infrared Spectroscopy and Molecular Simulations★
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