AIMC Topic: Thermodynamics

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A comprehensive study of pharmaceutics solubility in supercritical solvent through diverse thermodynamic and hybrid Machine learning approaches.

International journal of pharmaceutics Aug 11, 2024
The pharmaceutical industry is increasingly drawn to the research of innovative drug delivery systems through the use of supercritical CO (scCO)-based techniques. Measuring the solubility of drugs in scCO at varying conditions is a crucial parameter ...
Machine Learning Models, Chemical Febuxostat Chemistry, Pharmaceutical Thermodynamics Chlorpromazine Carbon Dioxide Solubility Solvents
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Combining machine learning, molecular dynamics, and free energy analysis for (5HT)-2A receptor modulator classification.

Journal of molecular graphics & modelling Aug 5, 2024
The 5-Hydroxytryptamine (5HT)-2A receptor, a key target in psychoactive drug development, presents significant challenges in the design of selective compounds. Here, we describe the construction, evaluation and validation of two machine learning (ML)...
Receptor, Serotonin, 5-HT2A Thermodynamics Humans Machine Learning Molecular Docking Simulation Drug Discovery Protein Binding Molecular Dynamics Simulation
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Flavonoid as a Potent Antioxidant: Quantitative Structure-Activity Relationship Analysis, Mechanism Study, and Molecular Design by Synergizing Molecular Simulation and Machine Learning.

The journal of physical chemistry. A Jul 18, 2024
In this work, a quantitative structure-antioxidant activity relationship of flavonoids was performed using a machine learning (ML) method. To achieve lipid-soluble, highly antioxidant flavonoids, 398 molecular structures with various substitute group...
Quantitative Structure-Activity Relationship Thermodynamics Molecular Structure Molecular Dynamics Simulation Machine Learning Drug Design Antioxidants Flavonoids
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Artificial neural networks (ANN)-genetic algorithm (GA) optimization on thermosonicated achocha juice: kinetic and thermodynamic perspectives of retained phytocompounds.

Preparative biochemistry & biotechnology Jul 12, 2024
The extraction of phytocompounds from Achocha () vegetable juice using traditional methods often results in suboptimal yields and efficiency. This study aimed to enhance the extraction process through the application of thermosonication (TS). To achi...
Neural Networks, Computer Polyphenols Flavonoids Phytochemicals Algorithms Temperature Antioxidants Sonication Thermodynamics Genetic Algorithms Kinetics Fruit and Vegetable Juices
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Machine Learning Derived Collective Variables for the Study of Protein Homodimerization in Membrane.

Journal of chemical theory and computation Jun 25, 2024
The accurate calculation of equilibrium constants for protein-protein association is of fundamental importance to quantitative biology and remains an outstanding challenge for computational biophysics. Traditionally, equilibrium constants have been c...
Membrane Proteins Molecular Dynamics Simulation Thermodynamics Machine Learning Protein Multimerization
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Predicting thermodynamic adhesion energies of membrane fouling in planktonic anammox MBR via backpropagation neural network model.

Bioresource technology Jun 18, 2024
Predicting thermodynamic adhesion energies was a critical strategy for mitigating membrane fouling. This study utilized a backpropagation (BP) neural network model to predict the thermodynamic adhesion energies associated with membrane fouling in a p...
Thermodynamics Biofouling Bioreactors Plankton Membranes, Artificial Neural Networks, Computer Anaerobiosis
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Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters.

Journal of chemical theory and computation Jun 18, 2024
Accurately describing long-range interactions is a significant challenge in molecular dynamics (MD) simulations of proteins. High-quality long-range potential is also an important component of the range-separated machine learning force field. This st...
Static Electricity Thermodynamics Molecular Dynamics Simulation Dipeptides Protein Conformation Neural Networks, Computer Proteins
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Electronic and Nuclear Quantum Effects on Proton Transfer Reactions of Guanine-Thymine (G-T) Mispairs Using Combined Quantum Mechanical/Molecular Mechanical and Machine Learning Potentials.

Molecules (Basel, Switzerland) Jun 6, 2024
Rare tautomeric forms of nucleobases can lead to Watson-Crick-like (WC-like) mispairs in DNA, but the process of proton transfer is fast and difficult to detect experimentally. NMR studies show evidence for the existence of short-time WC-like guanine...
Quantum Theory Guanine Base Pairing Thermodynamics Protons Thymine Machine Learning DNA Molecular Dynamics Simulation
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Unveiling Conformational States of CDK6 Caused by Binding of Vcyclin Protein and Inhibitor by Combining Gaussian Accelerated Molecular Dynamics and Deep Learning.

Molecules (Basel, Switzerland) Jun 5, 2024
CDK6 plays a key role in the regulation of the cell cycle and is considered a crucial target for cancer therapy. In this work, conformational transitions of CDK6 were identified by using Gaussian accelerated molecular dynamics (GaMD), deep learning (...
Protein Conformation Protein Kinase Inhibitors Binding Sites Thermodynamics Normal Distribution Cyclin-Dependent Kinase 6 Protein Binding Principal Component Analysis Molecular Dynamics Simulation Humans Deep Learning
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Adsorptive removal of perfluorooctanoic acid from aqueous matrices using peanut husk-derived magnetic biochar: Statistical and artificial intelligence approaches, kinetics, isotherm, and thermodynamics.

Chemosphere May 21, 2024
Removal of perfluorooctanoic acid (PFOA) from water matrices is crucial owing to its pervasiveness and adverse ecological and human health effects. This study investigates the adsorptive removal of PFOA using magnetic biochar (MBC) derived from FeCl-...
Thermodynamics Charcoal Kinetics Caprylates Fluorocarbons Arachis Water Purification Water Pollutants, Chemical Adsorption Neural Networks, Computer Artificial Intelligence
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