AIMC Topic: Solvents

Clear Filters Showing 31 to 40 of 146 articles

Enhanced sampling in explicit solvent by deep learning module in FSATOOL.

Journal of computational chemistry May 16, 2023
FSATOOL is an integrated molecular simulation and data analysis program. Its old molecular dynamics engine only supports simulations in vacuum or implicit solvent. In this work, we implement the well-known smooth particle mesh Ewald method for simula...
Solvents Molecular Conformation Molecular Dynamics Simulation Deep Learning
View on PubMed DOI

IGPRED-MultiTask: A Deep Learning Model to Predict Protein Secondary Structure, Torsion Angles and Solvent Accessibility.

IEEE/ACM transactions on computational biology and bioinformatics Apr 3, 2023
Protein secondary structure, solvent accessibility and torsion angle predictions are preliminary steps to predict 3D structure of a protein. Deep learning approaches have achieved significant improvements in predicting various features of protein str...
Bayes Theorem Solvents Proteins Deep Learning Neural Networks, Computer
View on PubMed DOI

Optimization of tamoxifen solubility in carbon dioxide supercritical fluid and investigating other molecular targets using advanced artificial intelligence models.

Scientific reports Jan 24, 2023
Particle size, shape and morphology can be considered as the most significant functional parameters, their effects on increasing the performance of oral solid dosage formulation are indisputable. Supercritical Carbon dioxide fluid (SCCO) technology i...
Artificial Intelligence Solvents Solubility Carbon Dioxide
View on PubMed DOI

Application of Neural Network in Predicting HS from an Acid Gas Removal Unit (AGRU) with Different Compositions of Solvents.

Sensors (Basel, Switzerland) Jan 16, 2023
The gas sweetening process removes hydrogen sulfide (HS) in an acid gas removal unit (AGRU) to meet the gas sales' specification, known as sweet gas. Monitoring the concentration of HS in sweet gas is crucial to avoid operational and environmental is...
Neural Networks, Computer Hydrogen Sulfide Linear Models Gases Solvents
View on PubMed DOI

Dip-coating electromechanically active polymer actuators with SIBS from midblock-selective solvents to achieve full encapsulation for biomedical applications.

Scientific reports Dec 14, 2022
Soft and compliant ionic electromechanically active polymer actuators (IEAPs) are a promising class of smart materials for biomedical and soft robotics applications. These materials change their shape in response to external stimuli like the electric...
Styrenes Ions Polymers Smart Materials Solvents Robotics
View on PubMed DOI

Prediction of biphasic separation in CO absorption using a molecular surface information-based machine learning model.

Environmental science. Processes & impacts Dec 14, 2022
Carbon dioxide capture technologies have become a focus to overcome global warming. Biphasic absorbents are one of the promising approaches for energy-saving CO capture processes. These biphasic absorbents are mainly composed of a mixed solvent compo...
Glycols Ethers Carbon Dioxide Amino Alcohols Solvents Machine Learning Ethanol
View on PubMed DOI

Combination of explainable machine learning and conceptual density functional theory: applications for the study of key solvation mechanisms.

Physical chemistry chemical physics : PCCP Nov 30, 2022
We present explainable machine learning approaches for the accurate prediction and understanding of solvation free energies, enthalpies, and entropies for different salts in various protic and aprotic solvents. As key input features, we use fundament...
Solvents Machine Learning Salts Electronics Entropy
View on PubMed DOI

Computational simulation and target prediction studies of solubility optimization of decitabine through supercritical solvent.

Scientific reports Nov 7, 2022
Computational analysis of drug solubility was carried out using machine learning approach. The solubility of Decitabine as model drug in supercritical CO was studied as function of pressure and temperature to assess the feasibility of that for produc...
Machine Learning Solvents Computer Simulation Decitabine Solubility
View on PubMed DOI

Machine learning prediction of empirical polarity using SMILES encoding of organic solvents.

Molecular diversity Nov 5, 2022
Machine learning based statistical models have played a significant role in increasing the speed and accuracy with which the chemical and physical properties of chemical compounds can be predicted as compared to the experimental, and traditional ab i...
Neural Networks, Computer Algorithms Machine Learning Quantitative Structure-Activity Relationship Solvents
View on PubMed DOI

Fast Prediction of Lipophilicity of Organofluorine Molecules: Deep Learning-Derived Polarity Characters and Experimental Tests.

Journal of chemical information and modeling Oct 12, 2022
Fast and accurate estimation of lipophilicity for organofluorine molecules is in great demand for accelerating drug and materials discovery. A lipophilicity data set of organofluorine molecules (OFL data set), containing 1907 samples, is constructed ...
Solvents Water 1-Octanol Deep Learning Solubility
View on PubMed DOI
Popular Topics
Recent Journals