AIMC Topic: Amines

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Sulfuric Acid-Driven Nucleation Enhanced by Amines from Ethanol Gasoline Vehicle Emission: Machine Learning Model and Mechanistic Study.

Environmental science & technology Dec 5, 2024
The sulfuric acid (SA)-amine nucleation mechanism gained increasing attention due to its important role in atmospheric secondary particle formation. However, the intrinsic enhancing potential (IEP) of various amines remains largely unknown, restraini...
Machine Learning Amines Sulfuric Acids Gasoline Ethanol Vehicle Emissions
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Synergizing Machine Learning, Conceptual Density Functional Theory, and Biochemistry: No-Code Explainable Predictive Models for Mutagenicity in Aromatic Amines.

Journal of chemical information and modeling Nov 11, 2024
This study synergizes machine learning (ML) with conceptual density functional theory (CDFT) to develop OECD-compliant predictive models for the mutagenic activity of aromatic amines (AAs) with a fully No-Code methodology using a comprehensive data s...
Machine Learning Quantitative Structure-Activity Relationship Amines Density Functional Theory Mutagens
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Exploration of the prediction and generation patterns of heterocyclic aromatic amines in roast beef based on Genetic Algorithm combined with Support Vector Regression.

Food chemistry Aug 31, 2024
Heterocyclic aromatic amines (HAAs) are harmful byproducts in food heating. Therefore, exploring the prediction and generation patterns of HAAs is of great significance. In this study, genetic algorithm (GA) and support vector regression (SVR) are us...
Cattle Support Vector Machine Algorithms Animals Cooking Red Meat Hot Temperature Meat Meat Products Heterocyclic Compounds Amines
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High-Throughput Screening and Prediction of Nucleophilicity of Amines Using Machine Learning and DFT Calculations.

Journal of chemical information and modeling Aug 8, 2024
Nucleophilic index () as a significant parameter plays a crucial role in screening of amine catalysts. Indeed, the quantity and variety of amines are extensive. However, only limited amines exhibit an value exceeding 4.0 eV, rendering them potential...
Models, Molecular High-Throughput Screening Assays Amines Quantitative Structure-Activity Relationship Machine Learning Density Functional Theory
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Raman spectroscopy and one-dimensional convolutional neural network modeling as a real-time monitoring tool for in vitro transaminase-catalyzed synthesis of a pharmaceutically relevant amine precursor.

Biotechnology progress Mar 27, 2024
Raman spectroscopy has been used to measure the concentration of a pharmaceutically relevant model amine intermediate for positive allosteric modulators of nicotinic acetylcholine receptor in a ω-transaminase-catalyzed conversion. A model based on a ...
Neural Networks, Computer Spectrum Analysis, Raman Amines Transaminases Biocatalysis
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Visible detection of chilled beef freshness using a paper-based colourimetric sensor array combining with deep learning algorithms.

Food chemistry Jan 6, 2024
This study developed an innovative approach that combines a colourimetric sensor array (CSA) composed of twelve pH-response dyes with advanced algorithms, aiming to detect amine gases and assess the freshness of chilled beef. With the assistance of m...
Animals Gases Deep Learning Amines Algorithms Cattle Colorimetry
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MKELM: Mixed Kernel Extreme Learning Machine using BMDA optimization for web services based heart disease prediction in smart healthcare.

Computer methods in biomechanics and biomedical engineering Feb 17, 2022
In recent years, cardiovascular disease becomes a prominent source of death. The web services connect other medical equipments and the computers via internet for exchanging and combining the data in novel ways. The accurate prediction of heart diseas...
Heart Diseases Amines Algorithms Delivery of Health Care Humans Machine Learning
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Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets.

Molecules (Basel, Switzerland) Dec 7, 2021
The blood-brain barrier (BBB) controls the entry of chemicals from the blood to the brain. Since brain drugs need to penetrate the BBB, rapid and reliable prediction of BBB penetration (BBBP) is helpful for drug development. In this study, free-form ...
Databases, Factual Blood-Brain Barrier Biological Transport Amines Molecular Structure Neural Networks, Computer Humans Machine Learning
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A Machine Learning Study on the Thermostability Prediction of (R)--Selective Amine Transaminase from Aspergillus terreus.

BioMed research international Aug 16, 2021
Artificial intelligence technologies such as machine learning have been applied to protein engineering, with unique advantages in protein structure, function prediction, catalytic activity, and other issues in recent years. Screening better mutants i...
Models, Molecular Protein Stability Substrate Specificity Protein Structural Elements Hot Temperature Machine Learning Protein Engineering Amines Aspergillus Transaminases
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Amine-Functionalized Sugarcane Bagasse: A Renewable Catalyst for Efficient Continuous Flow Knoevenagel Condensation Reaction at Room Temperature.

Molecules (Basel, Switzerland) Dec 24, 2017
A biomass-based catalyst with amine groups (-NH₂), viz., amine-functionalized sugarcane bagasse (SCB-NH₂), was prepared through the amination of sugarcane bagasse (SCB) in a two-step process. The physicochemical properties of the catalyst were charac...
Saccharum Cellulose Catalysis Solvents Temperature X-Ray Diffraction Biotechnology Spectroscopy, Fourier Transform Infrared Amines
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