AIMC Topic: Solvents

Clear Filters Showing 61 to 70 of 146 articles

Charge-Transfer Landscape Manifesting the Structure-Rate Relationship in the Condensed Phase Machine Learning.

The journal of physical chemistry. B Nov 26, 2021
In this work, we develop a machine learning (ML) strategy to map the molecular structure to condensed phase charge-transfer (CT) properties including CT rate constants, energy levels, electronic couplings, energy gaps, reorganization energies, and re...
Solvents Entropy Molecular Structure Molecular Dynamics Simulation Machine Learning
View on PubMed DOI

Flexible IoT Gas Sensor Node for Automated Life Science Environments Using Stationary and Mobile Robots.

Sensors (Basel, Switzerland) Nov 4, 2021
In recent years the degree of automation in life science laboratories increased considerably by introducing stationary and mobile robots. This trend requires intensified considerations of the occupational safety for cooperating humans, since the robo...
Solvents Gases Biological Science Disciplines Humans Robotics
View on PubMed DOI

Improved protein relative solvent accessibility prediction using deep multi-view feature learning framework.

Analytical biochemistry Aug 31, 2021
The accurate prediction of the relative solvent accessibility of a protein is critical to understanding its 3D structure and biological function. In this study, a novel deep multi-view feature learning (DMVFL) framework that integrates three differen...
Neural Networks, Computer Feedback Proteins Databases, Protein Internet Deep Learning Computational Biology Solvents Protein Structure, Secondary
View on PubMed DOI

Accurate Estimation of Solvent Accessible Surface Area for Coarse-Grained Biomolecular Structures with Deep Learning.

The journal of physical chemistry. B Aug 12, 2021
Coarse-grained (CG) models of biomolecules have been widely used in protein/ribonucleic acid (RNA) three-dimensional structure prediction, docking, drug design, and molecular simulations due to their superiority in computational efficiency. Most of t...
Proteins RNA Solvents Algorithms Deep Learning
View on PubMed DOI

Optimization of diosgenin extraction from Dioscorea deltoidea tubers using response surface methodology and artificial neural network modelling.

PloS one Jul 21, 2021
INTRODUCTION: Dioscorea deltoidea var. deltoidea (Dioscoreaceae) is a valuable endangered plant of great medicinal and economic importance due to the presence of the bioactive compound diosgenin. In the present study, response surface methodology (RS...
Time Plant Tubers Chemical Fractionation Calibration Molecular Structure Endangered Species Dioscorea Models, Theoretical Plants, Medicinal Solvents Diosgenin Particle Size Neural Networks, Computer Temperature
View on PubMed DOI

Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge.

Journal of computer-aided molecular design Jul 17, 2021
Accurate prediction of lipophilicity-logP-based on molecular structures is a well-established field. Predictions of logP are often used to drive forward drug discovery projects. Driven by the SAMPL7 challenge, in this manuscript we describe the steps...
Solvents Thermodynamics Models, Statistical Models, Chemical Quantum Theory Solubility Machine Learning Drug Discovery Neural Networks, Computer
View on PubMed DOI

Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning.

International journal of molecular sciences Jul 8, 2021
Theophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and tern...
Theophylline Water Models, Chemical Choline Solvents Solubility Machine Learning
View on PubMed DOI

Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning Model.

Journal of chemical information and modeling Mar 17, 2021
The molecular dynamics (MD) simulation technique is among the most broadly used computational methods to investigate atomistic phenomena in a variety of chemical and biological systems. One of the most common (and most uncertain) parametrization step...
Machine Learning Molecular Dynamics Simulation Uncertainty Solvents Static Electricity
View on PubMed DOI

Machine Learning Enables Highly Accurate Predictions of Photophysical Properties of Organic Fluorescent Materials: Emission Wavelengths and Quantum Yields.

Journal of chemical information and modeling Feb 23, 2021
The development of functional organic fluorescent materials calls for fast and accurate predictions of photophysical parameters for processes such as high-throughput virtual screening, while the task is challenged by the limitations of quantum mechan...
Machine Learning Solvents Density Functional Theory Fluorescent Dyes
View on PubMed DOI

Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks.

Journal of chemical information and modeling Feb 5, 2021
Solvation free energy is a fundamental property that influences various chemical and biological processes, such as reaction rates, protein folding, drug binding, and bioavailability of drugs. In this work, we present a deep learning method based on g...
Thermodynamics Entropy Models, Chemical Solvents Neural Networks, Computer
View on PubMed DOI
Popular Topics
Recent Journals