AIMC Topic: 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...
Antiviral Agents Computational Biology Hydrophobic and Hydrophilic Interactions Machine Learning Algorithms Peptides
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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 Neural Networks, Computer Machine Learning Hydrophobic and Hydrophilic Interactions Chromatography, Liquid
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Algebraic graph-assisted bidirectional transformers for molecular property prediction.

Nature communications Jun 10, 2021
The ability of molecular property prediction is of great significance to drug discovery, human health, and environmental protection. Despite considerable efforts, quantitative prediction of various molecular properties remains a challenge. Although s...
Neural Networks, Computer Pharmaceutical Preparations Drug-Related Side Effects and Adverse Reactions Hydrophobic and Hydrophilic Interactions Databases, Chemical Molecular Conformation Computer Simulation Blood-Brain Barrier Drug Discovery Machine Learning Algorithms
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Machine learning to determine optimal conditions for controlling the size of elastin-based particles.

Scientific reports Mar 18, 2021
This paper evaluates the aggregation behavior of a potential drug and gene delivery system that combines branched polyethyleneimine (PEI), a positively-charged polyelectrolyte, and elastin-like polypeptide (ELP), a recombinant polymer that exhibits l...
Hydrophobic and Hydrophilic Interactions Cold Temperature Transition Temperature Drug Delivery Systems Peptides Elastin Elementary Particles Hydrodynamics Gene Transfer Techniques Phase Transition Humans Machine Learning Temperature
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New machine learning and physics-based scoring functions for drug discovery.

Scientific reports Feb 4, 2021
Scoring functions are essential for modern in silico drug discovery. However, the accurate prediction of binding affinity by scoring functions remains a challenging task. The performance of scoring functions is very heterogeneous across different tar...
Protein Interaction Mapping Drugs, Investigational Protease Inhibitors Peptide Hydrolases Research Design Entropy Molecular Docking Simulation Drug Discovery Hydrophobic and Hydrophilic Interactions Support Vector Machine Humans Datasets as Topic Software Internet Ligands
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High-Performance Photochromic Hydrogels for Rewritable Information Record.

Macromolecular rapid communications Jan 25, 2021
Rewritable information record materials usually demand not only reversibly stimuli-responsive ability, but also strong mechanical properties. To achieve one photochromic hydrogel with super-strong mechanical strength, hydrophobic molecule spiropyran ...
Artificial Intelligence Polymers Elasticity Hydrogels Hydrophobic and Hydrophilic Interactions
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Free amino acids in African indigenous vegetables: Analysis with improved hydrophilic interaction ultra-high performance liquid chromatography tandem mass spectrometry and interactive machine learning.

Journal of chromatography. A Dec 5, 2020
A hydrophilic interaction (HILIC) ultra-high performance liquid chromatography (UHPLC) with triple quadrupole tandem mass spectrometry (MS/MS) method was developed and validated for the quantification of 21 free amino acids (AAs). Compared to publish...
Chromatography, High Pressure Liquid Humans Tandem Mass Spectrometry Hydrophobic and Hydrophilic Interactions Principal Component Analysis Vegetables Machine Learning Bayes Theorem Reproducibility of Results Amino Acids
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Self-assembled Janus plasmene nanosheets as flexible 2D photocatalysts.

Materials horizons Nov 16, 2020
A leaf is a free-standing photocatalytic system that can effectively harvest solar energy and convert CO and HO into carbohydrates in a continuous manner without the need for regeneration or tedious product extraction steps. Despite encouraging advan...
Nanostructures Nanoparticles Catalysis Hydrophobic and Hydrophilic Interactions Solar Energy
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Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.

Journal of chemical information and modeling Sep 1, 2020
Accurately predicting small molecule partitioning and hydrophobicity is critical in the drug discovery process. There are many heterogeneous chemical environments within a cell and entire human body. For example, drugs must be able to cross the hydro...
Humans Thermodynamics Entropy Deep Learning Molecular Dynamics Simulation Hydrophobic and Hydrophilic Interactions
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Absolute quantitation of high abundant Fc-glycopeptides from human serum IgG-1.

Analytica chimica acta Dec 18, 2019
Absolute quantitation of IgG-1 Fc-glycosylation, which is crucial for the clinical practice of glyco-biomarkers and quality control of biopharmaceuticals, has been hindered by the lack of glycopeptide standards. In this study, eleven high abundant Ig...
Glycopeptides Immunoglobulin Fc Fragments Humans Hydrophobic and Hydrophilic Interactions Carbohydrate Sequence Immunoglobulin G Reproducibility of Results Chromatography, Liquid Limit of Detection
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