AIMC Topic: Hydrophobic and Hydrophilic Interactions

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Role of environmental specificity in CASP results.

BMC bioinformatics Nov 11, 2023
BACKGROUND: Recently, significant progress has been made in the field of protein structure prediction by the application of artificial intelligence techniques, as shown by the results of the CASP13 and CASP14 (Critical Assessment of Structure Predict...
Artificial Intelligence Proteins Protein Conformation Protein Folding Models, Molecular Hydrophobic and Hydrophilic Interactions
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Machine learning and classical MD simulation to identify inhibitors against the P37 envelope protein of monkeypox virus.

Journal of biomolecular structure & dynamics May 23, 2023
Monkeypox virus (MPXV) outbreak is a serious public health concern that requires international attention. P37 of MPXV plays a pivotal role in DNA replication and acts as one of the promising targets for antiviral drug design. In this study, we intent...
Machine Learning Viral Envelope Proteins Monkeypox virus Molecular Dynamics Simulation Antiviral Agents Hydrogen Bonding Molecular Docking Simulation Hydrophobic and Hydrophilic Interactions Binding Sites Protein Binding
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Surface-enhanced Raman spectroscopy charged probes under inverted superhydrophobic platform for detection of agricultural chemicals residues in rice combined with lightweight deep learning network.

Analytica chimica acta Apr 24, 2023
In this study, surface-enhanced Raman spectroscopy (SERS) charged probes and an inverted superhydrophobic platform were used to develop a detection method for agricultural chemicals residues (ACRs) in rice combined with lightweight deep learning netw...
Metal Nanoparticles Oryza Deep Learning Spectrum Analysis, Raman Chlormequat Hydrophobic and Hydrophilic Interactions Agrochemicals
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Bioinspired Self-Resettable Hydrogel Actuators Powered by a Chemical Fuel.

ACS applied materials & interfaces Sep 14, 2022
The movements of soft living tissues, such as muscle, have sparked a strong interest in the design of hydrogel actuators; however, so far, typical manmade examples still lag behind their biological counterparts, which usually function under nonequili...
Movement Muscles Hydrophobic and Hydrophilic Interactions Robotics Hydrogels
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Prediction of the Lotus Effect on Solid Surfaces by Machine Learning.

Small (Weinheim an der Bergstrasse, Germany) Sep 7, 2022
Superhydrophobic surfaces with the "lotus effect" have wide applications in daily life and industry, such as self-cleaning, anti-freezing, and anti-corrosion. However, it is difficult to reliably predict whether a designed superhydrophobic surface ha...
Machine Learning Models, Theoretical Hydrophobic and Hydrophilic Interactions Surface Properties
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automRm: An R Package for Fully Automatic LC-QQQ-MS Data Preprocessing Powered by Machine Learning.

Analytical chemistry Apr 12, 2022
Preprocessing of liquid chromatography-mass spectrometry (LC-MS) raw data facilitates downstream statistical and biological data analyses. In the case of targeted LC-MS data, consistent recognition of chromatographic peaks is a main challenge, in par...
Chromatography, Liquid Hydrophobic and Hydrophilic Interactions Software Mass Spectrometry Machine Learning
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Graph Convolutional Networks for Improved Prediction and Interpretability of Chromatographic Retention Data.

Analytical chemistry Nov 15, 2021
Machine learning is a popular technique to predict the retention times of molecules based on descriptors. Descriptors and associated labels (e.g., retention times) of a set of molecules can be used to train a machine learning algorithm. However, desc...
Chromatography, Reverse-Phase Chromatography, Liquid Machine Learning Hydrophobic and Hydrophilic Interactions Algorithms
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Prediction of the chromatographic hydrophobicity index with immobilized artificial membrane chromatography using simple molecular descriptors and artificial neural networks.

Journal of chromatography. A Nov 5, 2021
Screening of physicochemical properties should be considered one of the essential steps in the drug discovery pipeline. Among the available methods, biomimetic chromatography with an immobilized artificial membrane is a powerful tool for simulating i...
Linear Models Membranes, Artificial Neural Networks, Computer Chromatography Hydrophobic and Hydrophilic Interactions
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Prediction for understanding the effectiveness of antiviral peptides.

Computational biology and chemistry Oct 8, 2021
The low efficacy of current antivirals in conjunction with the resistance of viruses against existing antiviral drugs has resulted in the demand for the development of novel antiviral agents. Antiviral peptides (AVPs) are those bioactive peptides hav...
Peptides Antiviral Agents Machine Learning Algorithms Computational Biology Hydrophobic and Hydrophilic Interactions
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Retention time prediction in hydrophilic interaction liquid chromatography with graph neural network and transfer learning.

Journal of chromatography. A Sep 7, 2021
The combination of retention time (RT), accurate mass and tandem mass spectra can improve the structural annotation in untargeted metabolomics. However, the incorporation of RT for metabolite identification has received less attention because of the ...
Bayes Theorem Tandem Mass Spectrometry Machine Learning Neural Networks, Computer Chromatography, Liquid Hydrophobic and Hydrophilic Interactions
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