AIMC Topic: Hydrophobic and Hydrophilic Interactions

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Ranking of apparent drug affinity to mesoporous silica utilizing a chromatographic screening method and a tree-based prediction model.

International journal of pharmaceutics Jul 1, 2025
Mesoporous silica has emerged as a promising component in bio-enabling formulation strategy. However, there is currently a lack of predictive tools for assessing drug-silica interactions in a preformulation phase, when formulators only have minimal m...
Hydrophobic and Hydrophilic Interactions Hydrogen Bonding Pharmaceutical Preparations Drug Liberation Drug Carriers Machine Learning Silicon Dioxide Chromatography, Liquid Porosity
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Explainability of Protein Deep Learning Models.

International journal of molecular sciences May 29, 2025
Protein embeddings are the new main source of information about proteins, producing state-of-the-art solutions to many problems, including protein interaction prediction, a fundamental issue in proteomics. Understanding the embeddings and what causes...
Deep Learning Computational Biology Proteomics Proteins Hydrophobic and Hydrophilic Interactions Protein Interaction Mapping
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Dynamics and Machine Learning Reveal the Link between Tripeptide Sequences and Evaporation-Driven Material Properties.

Nano letters Apr 27, 2025
Previous research showed that a peptide composed of three tyrosines (YYY) can turn into organic glass and cause strong adhesion between substrates via evaporation. However, the mechanisms of these processes remain unclear, and the exploration of appl...
Hydrogen Bonding Molecular Dynamics Simulation Amino Acid Sequence Dimethylpolysiloxanes Machine Learning Peptides Hydrophobic and Hydrophilic Interactions Surface Properties Oligopeptides Water
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Amino acid sequence-based IDR classification using ensemble machine learning and quantum neural networks.

Computational biology and chemistry Apr 23, 2025
Biologically traditional methods, such as the Uversky plot, which rely on hydrophobicity and net charge, have inherent limitations in accurately distinguishing intrinsically disordered regions (IDRs) from ordered protein regions. To overcome these co...
Neural Networks, Computer Machine Learning Quantum Theory Computational Biology Hydrophobic and Hydrophilic Interactions Amino Acid Sequence Intrinsically Disordered Proteins
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Surrogate modeling of electrospun PVA/PLA nanofibers using artificial neural network for biomedical applications.

Scientific reports Apr 15, 2025
Blending poly (lactic acid) (PLA) with poly (vinyl alcohol) (PVA) improves the strength and hydrophilicity of nanofibers, making them suitable for biomedical applications like wound dressings. This study explores how electrospinning parameters-applie...
Polyvinyl Alcohol Tensile Strength Hydrophobic and Hydrophilic Interactions Polyesters Tissue Engineering Tissue Scaffolds Nanofibers Neural Networks, Computer Wound Healing Biocompatible Materials Humans
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Integrating deep learning and molecular dynamics simulations for FXR antagonist discovery.

Molecular diversity Apr 2, 2025
Farnesoid X receptor (FXR) is a key regulator of bile acid, lipid, and glucose homeostasis, making it a promising target for treating metabolic diseases. FXR antagonists have shown therapeutic potential in cholestasis, metabolic disorders, and certai...
Humans Drug Discovery Deep Learning Hydrophobic and Hydrophilic Interactions Protein Binding Receptors, Cytoplasmic and Nuclear Molecular Dynamics Simulation Thermodynamics
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Compact Assessment of Molecular Surface Complementarities Enhances Neural Network-Aided Prediction of Key Binding Residues.

Journal of chemical information and modeling Feb 21, 2025
Predicting interactions between proteins is fundamental for understanding the mechanisms underlying cellular processes, since protein-protein complexes are crucial in physiological conditions but also in many diseases, for example by seeding aggregat...
Molecular Docking Simulation ROC Curve Protein Binding Proteins Hydrophobic and Hydrophilic Interactions Neural Networks, Computer Surface Properties Binding Sites
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An intelligent fruit freshness monitoring system using hydrophobic indicator labels based on methylcellulose, k-carrageenan, and sodium tripolyphosphate, combined with deep learning.

International journal of biological macromolecules Jan 17, 2025
As the demand for food quality and safety continues to rise, pH-responsive intelligent packaging technologies have found widespread application in the monitoring of food freshness. This study introduces a methylcellulose (MC)-based indicator label de...
Methylcellulose Fruit Carrageenan Deep Learning Hydrophobic and Hydrophilic Interactions Food Packaging Food Quality Polyphosphates
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Highly sensitive, breathable, and superhydrophobic dome structure nonwoven-based flexible pressure sensor utilizing machine learning for handwriting recognition.

International journal of biological macromolecules Jan 13, 2025
Wearable devices that incorporate flexible pressure sensors have shown great potential for human-machine interaction, speech recognition, health monitoring, and handwriting recognition. However, achieving high sensitivity, durability, wide detection ...
Pressure Humans Handwriting Machine Learning Graphite Wearable Electronic Devices Hydrophobic and Hydrophilic Interactions
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Computational approaches for decoding structure-saltiness enhancement and aroma perception mechanisms of odorants: From machine learning to molecular simulation.

Food research international (Ottawa, Ont.) Jan 7, 2025
The unclear relationship between structure and saltiness enhancement limits the development and application of savory odorants. The structure characteristic-saltiness enhancement perception (SEP) mechanisms of savory odorants were investigated by mac...
Sodium Chloride Molecular Docking Simulation Humans Hydrogen Bonding Smell Mutagenesis, Site-Directed Receptors, Odorant Machine Learning Odorants Hydrophobic and Hydrophilic Interactions
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