Thermodynamics

Carbon-based molecular properties efficiently predicted by deep learning-based quantum chemical simulation with large language models.

Computers in biology and medicine May 1, 2024

The prediction of thermodynamic properties of carbon-based molecules based on their geometrical conformation using fluctuation and density functional theories has achieved great success in the field of energy chemistry, while the excessive computatio...

Models, Chemical Quantum Theory Thermodynamics Deep Learning Carbon

View on PubMed DOI

Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation.

International journal of biological macromolecules Apr 30, 2024

GRK5 holds a pivotal role in cellular signaling pathways, with its overexpression in cardiomyocytes, neuronal cells, and tumor cells strongly associated with various chronic degenerative diseases, which highlights the urgent need for potential inhibi...

Humans Chronic Disease Machine Learning Molecular Dynamics Simulation Ligands Molecular Docking Simulation Thermodynamics Protein Kinase Inhibitors Pharmacophore Protein Binding Binding Sites G-Protein-Coupled Receptor Kinase 5 Quantitative Structure-Activity Relationship

View on PubMed DOI

Exploring Antiviral Drugs on Monolayer Black Phosphorene: Atomistic Theory and Explainable Machine Learning-Assisted Platform.

International journal of molecular sciences Apr 30, 2024

Favipiravir (FP) and ebselen (EB) belong to a diverse class of antiviral drugs known for their significant efficacy in treating various viral infections. Utilizing molecular dynamics (MD) simulations, machine learning, and van der Waals density funct...

Isoindoles Machine Learning Azoles Thermodynamics Density Functional Theory Organoselenium Compounds Antiviral Agents Molecular Dynamics Simulation

View on PubMed DOI

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology.

Journal of chemical information and modeling Apr 23, 2024

In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. In recent years, two computational techniques, machin...

Machine Learning Algorithms Humans Drug Discovery Thermodynamics

View on PubMed DOI

DEBFold: Computational Identification of RNA Secondary Structures for Sequences across Structural Families Using Deep Learning.

Journal of chemical information and modeling Apr 22, 2024

It is now known that RNAs play more active roles in cellular pathways beyond simply serving as transcription templates. These biological mechanisms might be mediated by higher RNA stereo conformations, triggering the need to understand RNA secondary ...

RNA Deep Learning Base Sequence Computational Biology Thermodynamics Nucleic Acid Conformation Models, Molecular

View on PubMed DOI

Differentiating stable and unstable protein using convolution neural network and molecular dynamics simulations.

Computational biology and chemistry Apr 20, 2024

Protein stability is a critical aspect of molecular biology and biochemistry, hinges on an intricate balance of thermodynamic and structural factors. Determining protein stability is crucial for understanding and manipulating biological machineries, ...

Protein Stability Thermodynamics Proteins Molecular Dynamics Simulation Neural Networks, Computer Machine Learning

View on PubMed DOI

Binding Mechanism of Inhibitors to BRD4 and BRD9 Decoded by Multiple Independent Molecular Dynamics Simulations and Deep Learning.

Molecules (Basel, Switzerland) Apr 19, 2024

Bromodomain 4 and 9 (BRD4 and BRD9) have been regarded as important targets of drug designs in regard to the treatment of multiple diseases. In our current study, molecular dynamics (MD) simulations, deep learning (DL) and binding free energy calcula...

Azepines Bromodomain Containing Proteins Cell Cycle Proteins Binding Sites Thermodynamics Molecular Dynamics Simulation Triazoles Protein Binding Molecular Docking Simulation Humans Nuclear Proteins Deep Learning Transcription Factors

View on PubMed DOI

Thermogravimetric experiments based prediction of biomass pyrolysis behavior: A comparison of typical machine learning regression models in Scikit-learn.

Marine pollution bulletin Apr 17, 2024

A variety of machine learning (ML) models have been extensively utilized in predicting biomass pyrolysis owing to their prowess in deciphering complex non-linear relationships between inputs and outputs, but there is still a lack of consensus on the ...

Thermodynamics Support Vector Machine Neural Networks, Computer Machine Learning Pyrolysis Biomass Thermogravimetry

View on PubMed DOI

Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning.

Journal of chemical information and modeling Apr 16, 2024

Adsorption free energies of 32 small biomolecules (amino acids side chains, fragments of lipids, and sugar molecules) on 33 different nanomaterials, computed by the molecular dynamics - metadynamics methodology, have been analyzed using statistical m...

Nanostructures Thermodynamics Amino Acids Molecular Dynamics Simulation Neural Networks, Computer Algorithms Adsorption Machine Learning

View on PubMed DOI

ESPDHot: An Effective Machine Learning-Based Approach for Predicting Protein-DNA Interaction Hotspots.

Journal of chemical information and modeling Apr 8, 2024

Protein-DNA interactions are pivotal to various cellular processes. Precise identification of the hotspot residues for protein-DNA interactions holds great significance for revealing the intricate mechanisms in protein-DNA recognition and for providi...

Neural Networks, Computer Protein Binding Support Vector Machine Proteins Machine Learning Algorithms Thermodynamics DNA DNA-Binding Proteins

View on PubMed DOI

AI Medical Compendium Topic

Explore the latest research on artificial intelligence and machine learning in medicine.

Carbon-based molecular properties efficiently predicted by deep learning-based quantum chemical simulation with large language models.

Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation.

Exploring Antiviral Drugs on Monolayer Black Phosphorene: Atomistic Theory and Explainable Machine Learning-Assisted Platform.

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology.

DEBFold: Computational Identification of RNA Secondary Structures for Sequences across Structural Families Using Deep Learning.

Differentiating stable and unstable protein using convolution neural network and molecular dynamics simulations.

Binding Mechanism of Inhibitors to BRD4 and BRD9 Decoded by Multiple Independent Molecular Dynamics Simulations and Deep Learning.

Thermogravimetric experiments based prediction of biomass pyrolysis behavior: A comparison of typical machine learning regression models in Scikit-learn.

Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning.

ESPDHot: An Effective Machine Learning-Based Approach for Predicting Protein-DNA Interaction Hotspots.

Popular Topics

Recent Journals