AI Medical Compendium Topic

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

Molecular Dynamics Simulation

Showing 171 to 180 of 493 articles

Clear Filters

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...
Neural Networks, Computer Machine Learning Algorithms Molecular Dynamics Simulation Nanostructures Thermodynamics Adsorption Amino Acids
View on PubMed DOI

Enhancing Protein Solubility via Glycosylation: From Chemical Synthesis to Machine Learning Predictions.

Biomacromolecules Apr 10, 2024
Glycosylation is a valuable tool for modulating protein solubility; however, the lack of reliable research strategies has impeded efficient progress in understanding and applying this modification. This study aimed to bridge this gap by investigating...
Solubility Glycoproteins Machine Learning Molecular Dynamics Simulation Glycosylation
View on PubMed DOI

Modeling Zinc Complexes Using Neural Networks.

Journal of chemical information and modeling Apr 8, 2024
Understanding the energetic landscapes of large molecules is necessary for the study of chemical and biological systems. Recently, deep learning has greatly accelerated the development of models based on quantum chemistry, making it possible to build...
Neural Networks, Computer Models, Molecular Coordination Complexes Molecular Dynamics Simulation Thermodynamics Zinc Quantum Theory Molecular Conformation
View on PubMed DOI

One Descriptor to Fold Them All: Harnessing Intuition and Machine Learning to Identify Transferable Lasso Peptide Reaction Coordinates.

The journal of physical chemistry. B Apr 3, 2024
Identifying optimal reaction coordinates for complex conformational changes and protein folding remains an outstanding challenge. This study combines collective variable (CV) discovery based on chemical intuition and machine learning with enhanced sa...
Machine Learning Molecular Dynamics Simulation Thermodynamics Peptides Protein Folding Discriminant Analysis
View on PubMed DOI

An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors.

Journal of chemical information and modeling Mar 18, 2024
Condensing the many physical variables defining a chemical system into a fixed-size array poses a significant challenge in the development of chemical Machine Learning (ML). Atom Centered Symmetry Functions (ACSFs) offer an intuitive featurization ap...
Normal Distribution Molecular Dynamics Simulation Automation Unsupervised Machine Learning
View on PubMed DOI

Understanding cellulose pyrolysis via ab initio deep learning potential field.

Bioresource technology Mar 13, 2024
Comprehensive and dynamic studies of cellulose pyrolysis reaction mechanisms are crucial in designing experiments and processes with enhanced safety, efficiency, and sustainability. The details of the pyrolysis mechanism are not readily available fro...
Molecular Dynamics Simulation Pyrolysis Deep Learning Temperature Cellulose
View on PubMed DOI

Calculation of solvation force in molecular dynamics simulation by deep-learning method.

Biophysical journal Mar 4, 2024
Electrostatic calculations are generally used in studying the thermodynamics and kinetics of biomolecules in solvent. Generally, this is performed by solving the Poisson-Boltzmann equation on a large grid system, a process known to be time consuming....
Solvents Thermodynamics Molecular Dynamics Simulation Solubility Deep Learning
View on PubMed DOI

Epitope Identification of an mGlu5 Receptor Nanobody Using Physics-Based Molecular Modeling and Deep Learning Techniques.

Journal of chemical information and modeling Feb 29, 2024
The world has witnessed a revolution in therapeutics with the development of biological medicines such as antibodies and antibody fragments, notably nanobodies. These nanobodies possess unique characteristics including high specificity and modulatory...
Epitope Mapping Epitopes Rats Single-Domain Antibodies Animals Protein Conformation Molecular Dynamics Simulation Models, Molecular Receptor, Metabotropic Glutamate 5 Deep Learning
View on PubMed DOI

Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy.

Molecular diversity Feb 28, 2024
In this study, we explored the potential of novel inhibitors for FYN kinase, a critical target in cancer and neurodegenerative disorders, by integrating advanced cheminformatics, machine learning, and molecular simulation techniques. Our approach inv...
Machine Learning Neoplasms Cheminformatics Molecular Docking Simulation Antineoplastic Agents Neurodegenerative Diseases Humans Drug Discovery Proto-Oncogene Proteins c-fyn Piperidines Molecular Dynamics Simulation Protein Kinase Inhibitors
View on PubMed DOI

Repurposing FDA-approved drugs as NLRP3 inhibitors against inflammatory diseases: machine learning and molecular simulation approaches.

Journal of biomolecular structure & dynamics Feb 24, 2024
Activation of NLRP3 (NOD-like receptor family, pyrin domain-containing protein 3) has been associated with multiple chronic pathologies, including diabetes, atherosclerosis, and rheumatoid arthritis. Moreover, histone deacetylases (HDACs), specifical...
Humans Machine Learning Protein Binding United States Food and Drug Administration NLR Family, Pyrin Domain-Containing 3 Protein Inflammation Drug Approval Molecular Dynamics Simulation United States Molecular Docking Simulation Inflammasomes Drug Repositioning
View on PubMed DOI
Popular Topics
Recent Journals