AIMC Topic: Solutions

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Prediction of thermodynamic properties of aqueous carbohydrates solution using the PHSC and ANN models.

Scientific reports Jul 1, 2025
In this work the Artificial Neural Network (ANN) and the Perturbed Hard Sphere Chain (PHSC) equation of state (EoS) have been utilized to estimate the osmotic coefficient, activity coefficient, and water activity of aqueous sugar solutions containing...
Carbohydrates Solutions Thermodynamics Neural Networks, Computer Water
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Melting Profile of DNA in Crowded Solution: Model-Based Study.

International journal of molecular sciences May 31, 2025
Recent advances in molecular dynamics (MD) simulations and the introduction of artificial intelligence (AI) have resulted in a significant increase in accuracy for structure prediction. However, the cell is a highly crowded environment consisting of ...
Nucleic Acid Conformation Solutions Nucleic Acid Denaturation DNA Molecular Dynamics Simulation
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Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via a Siamese Neural Network.

Journal of chemical theory and computation Mar 16, 2025
Tautomerization plays a critical role in chemical and biological processes, influencing molecular stability, reactivity, biological activity, and ADME-Tox properties. Many drug-like molecules exist in multiple tautomeric states in aqueous solution, c...
Deep Learning Neural Networks, Computer Water Isomerism Solutions Thermodynamics
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Predicting RNA structure and dynamics with deep learning and solution scattering.

Biophysical journal Dec 25, 2024
Advanced deep learning and statistical methods can predict structural models for RNA molecules. However, RNAs are flexible, and it remains difficult to describe their macromolecular conformations in solutions where varying conditions can induce confo...
Magnesium RNA X-Ray Diffraction Deep Learning Models, Molecular Scattering, Small Angle Nucleic Acid Conformation Solutions
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Design and synthesis of a new recyclable nanohydrogel based on chitosan for Deltamethrin removal from aqueous solutions: Optimization and modeling by RSM-ANN.

International journal of biological macromolecules Nov 27, 2024
In this study, a new magnetic biocompatible hydrogel was synthesized as an adsorbent for Deltamethrin pesticide removal. The optimal conditions and adsorption process of Deltamethrin by chitosan/polyacrylic acid/FeO nanocomposite hydrogel was studied...
Hydrogels Nitriles Solutions Nanocomposites Pyrethrins Water Pollutants, Chemical Adsorption Kinetics Hydrogen-Ion Concentration Chitosan Neural Networks, Computer Water Purification
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Synthesis and characterization of Fe(III)-doped beta-cyclodextrin-grafted chitosan cryogel beads for adsorption of diclofenac in aqueous solutions: Adsorption experiments and deep-learning modeling.

International journal of biological macromolecules Aug 28, 2024
Diclofenac (DCF) is frequently detected in aquatic environments, emphasizing the critical need for its efficient removal globally. Here, we present the synthesis of Fe(III)-doped β-CD-grafted chitosan (Fe/β-CD@CS) cryogel beads designed for adsorbing...
Water Purification Diclofenac Cryogels Iron Water Pollutants, Chemical beta-Cyclodextrins Kinetics Adsorption Solutions Deep Learning Chitosan Hydrogen-Ion Concentration Water
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Computational prediction of complex cationic rearrangement outcomes.

Nature Nov 15, 2023
Recent years have seen revived interest in computer-assisted organic synthesis. The use of reaction- and neural-network algorithms that can plan multistep synthetic pathways have revolutionized this field, including examples leading to advanced natur...
Cations Solutions Cyclization Neural Networks, Computer Terpenes Knowledge Bases Algorithms Chemistry Techniques, Synthetic Reproducibility of Results Biological Products
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Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy.

Journal of chemical information and modeling Aug 21, 2023
Many challenges persist in developing accurate computational models for predicting solvation free energy (Δ). Despite recent developments in Machine Learning (ML) methodologies that outperformed traditional quantum mechanical models, several issues r...
Water Supervised Machine Learning Thermodynamics Solvents Solutions
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Factor analysis of error in oxidation potential calculation: A machine learning study.

Journal of computational chemistry Jun 28, 2022
The conductor-like polarizable continuum model (C-PCM), which is a low-cost solvation model, cannot treat characteristic interactions between the solvent and substructure(s) of the solute. Moreover, the error in a charged system is significant. Using...
Thermodynamics Factor Analysis, Statistical Solvents Models, Molecular Solutions Machine Learning
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Rapid Temperature-Dependent Rheological Measurements of Non-Newtonian Solutions Using a Machine-Learning Aided Microfluidic Rheometer.

Analytical chemistry Feb 15, 2022
Biofluids such as synovial fluid, blood plasma, and saliva contain several proteins which impart non-Newtonian properties to the biofluids. The concentration of such protein macromolecules in biofluids is regarded as an important biomarker for the di...
Viscosity Microfluidics Machine Learning Solutions Rheology Temperature
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