Journal of chemical information and modeling
Nov 12, 2025
Dispersion-corrected density functional theory (DFT-D) is widely employed to model large molecular systems at an affordable computational cost and to develop machine-learning interatomic potentials (MLIPs), enabling reliable molecular dynamics (MD) s...
The detection of soluble arsenic in realgar and its preparations is crucial for toxicity evaluation. Therefore, surface-enhanced Raman spectroscopy (SERS) combined with machine learning was applied for the rapid detection of soluble As3+ in realgar a...
The characterization of aqueous sugar solutions using optical techniques offers a non-invasive, rapid, and reagent-free approach for concentration monitoring in both analytical and environmental contexts. In this study, aqueous D-glucose solutions at...
Quantifying nanoscale protein secondary structure in aqueous solutions is crucial for understanding protein interactions and dynamics. Deep learning models are adept at predicting protein secondary structures, but their ability to model them in aqueo...
Journal of chemical information and modeling
Sep 3, 2025
Existing methods for adsorption energy prediction primarily focus on individual molecules or static molecular pairs, lacking the capabilities to model the diverse spatial configurations found in complex solution systems. While traditional data sets a...
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...
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 ...
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...
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...
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...
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