AIMC Topic: Thermodynamics

Clear Filters Showing 1 to 10 of 275 articles

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...
Thermodynamics Neural Networks, Computer Carbohydrates Water Solutions
View on PubMed DOI

Deep generalizable prediction of RNA secondary structure via base pair motif energy.

Nature communications Jul 1, 2025
Deep learning methods have demonstrated great performance for RNA secondary structure prediction. However, generalizability is a common unsolved issue on unseen out-of-distribution RNA families, which hinders further improvement of the accuracy and r...
Computational Biology RNA Deep Learning Nucleotide Motifs Thermodynamics Nucleic Acid Conformation Base Pairing
View on PubMed DOI

Massively parallel genetic perturbation suggests the energetic structure of an amyloid-β transition state.

Science advances Jun 11, 2025
Amyloid aggregates are pathological hallmarks of many human diseases, but how soluble proteins nucleate to form amyloids is poorly understood. Here, we use combinatorial mutagenesis, a kinetic selection assay, and machine learning to massively pertur...
Humans Peptide Fragments Mutation Machine Learning Amyloid beta-Peptides Protein Aggregates Kinetics Thermodynamics Alzheimer Disease
View on PubMed DOI

Analysis of a nonsteroidal anti inflammatory drug solubility in green solvent via developing robust models based on machine learning technique.

Scientific reports Jun 3, 2025
This study develops and evaluates advanced hybrid machine learning models-ADA-ARD (AdaBoost on ARD Regression), ADA-BRR (AdaBoost on Bayesian Ridge Regression), and ADA-GPR (AdaBoost on Gaussian Process Regression)-optimized via the Black Widow Optim...
Niflumic Acid Solvents Thermodynamics Anti-Inflammatory Agents, Non-Steroidal Bayes Theorem Carbon Dioxide Solubility Machine Learning Algorithms
View on PubMed DOI

Generative and predictive neural networks for the design of functional RNA molecules.

Nature communications May 4, 2025
RNA is a remarkably versatile molecule that has been engineered for applications in therapeutics, diagnostics, and in vivo information-processing systems. However, the complex relationship between the sequence, structure, and function of RNA often ne...
Nucleic Acid Conformation Thermodynamics Neural Networks, Computer Algorithms RNA
View on PubMed DOI

Improved Solubility Predictions in scCO Using Thermodynamics-Informed Machine Learning Models.

Journal of chemical information and modeling Apr 15, 2025
Accurate solubility prediction in supercritical carbon dioxide (scCO) is crucial for optimizing experimental design by eliminating unnecessary and costly trials at an early stage, thereby streamlining the workflow. A comprehensive solubility database...
Thermodynamics Carbon Dioxide Solubility Machine Learning
View on PubMed DOI

QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials.

Journal of chemical information and modeling Apr 8, 2025
Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continue to impact prediction accuracy. In this work, we ...
Molecular Dynamics Simulation Quantum Theory Ligands Thermodynamics Protein Binding Proteins Neural Networks, Computer
View on PubMed DOI

HEPOM: Using Graph Neural Networks for the Accelerated Predictions of Hydrolysis Free Energies in Different pH Conditions.

Journal of chemical information and modeling Apr 4, 2025
Hydrolysis is a fundamental family of chemical reactions where water facilitates the cleavage of bonds. The process is ubiquitous in biological and chemical systems, owing to water's remarkable versatility as a solvent. However, accurately predicting...
Graph Neural Networks Hydrolysis Neural Networks, Computer Thermodynamics Hydrogen-Ion Concentration
View on PubMed DOI

Recent Advances in the Modeling of Ionic Liquids Using Artificial Neural Networks.

Journal of chemical information and modeling Mar 27, 2025
This paper reviews the recent and most impactful advancements in the application of artificial neural networks in modeling the properties of ionic liquids. As salts that are liquid at temperatures below 100 °C, ionic liquids possess unique properties...
Neural Networks, Computer Ionic Liquids Thermodynamics
View on PubMed DOI

Insights into phosphorylation-induced influences on conformations and inhibitor binding of CDK6 through GaMD trajectory-based deep learning.

Physical chemistry chemical physics : PCCP Mar 26, 2025
The phosphorylation of residue T177 produces a significant effect on the conformational dynamics of CDK6. Gaussian accelerated molecular dynamics (GaMD) simulations followed by deep learning (DL) are applied to explore the molecular mechanism of the ...
Protein Kinase Inhibitors Humans Deep Learning Thermodynamics Protein Binding Molecular Dynamics Simulation Cyclin-Dependent Kinase 6 Phosphorylation Protein Conformation
View on PubMed DOI
Popular Topics
Recent Journals