AIMC Topic: Hydrophobic and Hydrophilic Interactions
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Hierarchical Graph Attention Network with Positive and Negative Attentions for Improved Interpretability: ISA-PN.
Journal of chemical information and modeling
Dec 9, 2024
With the advancement of deep learning (DL) methods in chemistry and materials science, the interpretability of DL models has become a critical issue in elucidating quantitative (molecular) structure-property relationships. Although attention mechanis...
Investigating the Bromoform Membrane Interactions Using Atomistic Simulations and Machine Learning: Implications for Climate Change Mitigation.
The journal of physical chemistry. B
Dec 6, 2024
Methane emissions from livestock contribute to global warming. Seaweeds used as food additive offer a promising emission mitigation strategy because seaweeds are enriched in bromoform─a methanogenesis inhibitor. Therefore, understanding bromoform sto...
High-throughput point-of-care serum iron testing utilizing machine learning-assisted deep eutectic solvent fluorescence detection platform.
Journal of colloid and interface science
Nov 17, 2024
In this study, a high-throughput point-of-care testing (HT-POCT) system for detecting serum iron was developed using a hydrophobic deep eutectic solvent (HDES) fluorescence detection platform. This machine learning-assisted portable platform enables ...
A Bio-Inspired Magnetic Soft Robotic Fish for Efficient Solar-Energy Driven Water Purification.
Small methods
Oct 24, 2024
Solar-driven water evaporation is a promising solution for global water scarcity but is still facing challenges due to its substantial energy requirements. Here, a magnetic soft robotic bionic fish is developed by combining magnetic nanoparticles (Fe...
An integrated platform for decoding hydrophilic peptide fingerprints of hepatocellular carcinoma using artificial intelligence and two-dimensional nanosheets.
Journal of materials chemistry. B
Aug 7, 2024
Hydrophilic peptides (HPs) play a critical role in the pathogenesis of hepatocellular carcinoma (HCC). However, the comprehensive and in-depth high-throughput analysis of specific changes in HPs associated with HCC remains unrealized, due to the comp...
Protein Condensate Atlas from predictive models of heteromolecular condensate composition.
Nature communications
Jul 10, 2024
Biomolecular condensates help cells organise their content in space and time. Cells harbour a variety of condensate types with diverse composition and many are likely yet to be discovered. Here, we develop a methodology to predict the composition of ...
A high hydrophobic moment arginine-rich peptide screened by a machine learning algorithm enhanced ADC antitumor activity.
Journal of peptide science : an official publication of the European Peptide Society
Jul 1, 2024
Cell-penetrating peptides (CPPs) with better biomolecule delivery properties will expand their clinical applications. Using the MLCPP2.0 machine algorithm, we screened multiple candidate sequences with potential cellular uptake ability from the nucle...
Investigating molecular descriptors in cell-penetrating peptides prediction with deep learning: Employing N, O, and hydrophobicity according to the Eisenberg scale.
PloS one
Jun 13, 2024
Cell-penetrating peptides comprise a group of molecules that can naturally cross the lipid bilayer membrane that protects cells, sharing physicochemical and structural properties, and having several pharmaceutical applications, particularly in drug d...
POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles.
Molecular pharmaceutics
May 28, 2024
Block copolymers, composed of poly(2-oxazoline)s and poly(2-oxazine)s, can serve as drug delivery systems; they form micelles that carry poorly water-soluble drugs. Many recent studies have investigated the effects of structural changes of the polyme...
Machine-Learning-Aided Understanding of Protein Adsorption on Zwitterionic Polymer Brushes.
ACS applied materials & interfaces
May 3, 2024
Constructing antifouling surfaces is a crucial technique for optimizing the performance of devices such as water treatment membranes and medical devices in practical environments. These surfaces are achieved by modification with hydrophilic polymers....
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