AI Medical Compendium Topic

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

Thermodynamics

Showing 181 to 190 of 263 articles

Clear Filters

Machine Learning Prediction of H Adsorption Energies on Ag Alloys.

Journal of chemical information and modeling Apr 2, 2019
Adsorption energies on surfaces are excellent descriptors of their chemical properties, including their catalytic performance. High-throughput adsorption energy predictions can therefore help accelerate first-principles catalyst design. To this end, ...
Machine Learning Adsorption Models, Molecular Hydrogen Alloys Thermodynamics Silver Molecular Conformation
View on PubMed DOI

Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning.

Journal of chemical information and modeling Mar 18, 2019
A featurization algorithm based on functional class fingerprints has been implemented within the DeepChem machine learning framework. It is based on descriptors more appropriate for solvation, taking into account intermolecular properties, and has be...
Machine Learning Solvents Thermodynamics Cheminformatics
View on PubMed DOI

Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning.

Journal of chemical information and modeling Mar 18, 2019
Virtual screening is a promising method for obtaining novel hit compounds in drug discovery. It aims to enrich potentially active compounds from a large chemical library for further biological experiments. However, the accuracy of current virtual scr...
Thermodynamics Cheminformatics User-Computer Interface Proteins Ligands Protein Conformation Drug Evaluation, Preclinical Machine Learning Molecular Docking Simulation
View on PubMed DOI

Integrated information in the thermodynamic limit.

Neural networks : the official journal of the International Neural Network Society Mar 11, 2019
The capacity to integrate information is a prominent feature of biological, neural, and cognitive processes. Integrated Information Theory (IIT) provides mathematical tools for quantifying the level of integration in a system, but its computational c...
Humans Information Theory Neural Networks, Computer Thermodynamics
View on PubMed DOI

Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.

The journal of physical chemistry. B Jan 15, 2019
For exploration of chemical and biological systems, the combined quantum mechanics and molecular mechanics (QM/MM) and machine learning (ML) models have been developed recently to achieve high accuracy and efficiency for molecular dynamics (MD) simul...
Thermodynamics Machine Learning Quantum Theory Molecular Dynamics Simulation Solvents
View on PubMed DOI

Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network.

Journal of chemical theory and computation Jan 7, 2019
Accurate force fields are crucial for molecular dynamics investigation of complex biological systems. Building accurate protein force fields from quantum mechanical (QM) calculations is challenging due to the complexity of proteins and high computati...
Static Electricity Thermodynamics Quantum Theory Dipeptides Peptides Proteins Amino Acids Molecular Dynamics Simulation Models, Chemical Neural Networks, Computer
View on PubMed DOI

Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine Learning.

Journal of chemical information and modeling Dec 27, 2018
Lipid membrane permeation of drug molecules was investigated with Heterogeneous Dielectric Generalized Born (HDGB)-based models using solubility-diffusion theory and machine learning. Free energy profiles were obtained for neutral molecules by the st...
Thermodynamics Drug Evaluation, Preclinical Machine Learning Cell Membrane Permeability Models, Biological
View on PubMed DOI

Toward Achieving Efficient and Accurate Ligand-Protein Unbinding with Deep Learning and Molecular Dynamics through RAVE.

Journal of chemical theory and computation Dec 24, 2018
In this work, we demonstrate how to leverage our recent iterative deep learning-all atom molecular dynamics (MD) technique "Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)" (Ribeiro, Bravo, Wang, Tiwary, J. Chem. Phys. 2018, 149...
Thermodynamics Molecular Dynamics Simulation Deep Learning Ligands Protein Binding Proteins
View on PubMed DOI

Combined molecular dynamics and neural network method for predicting protein antifreeze activity.

Proceedings of the National Academy of Sciences of the United States of America Dec 7, 2018
Antifreeze proteins (AFPs) are a diverse class of proteins that depress the kinetically observable freezing point of water. AFPs have been of scientific interest for decades, but the lack of an accurate model for predicting AFP activity has hindered ...
Kinetics Molecular Dynamics Simulation Humans Temperature Neural Networks, Computer Crystallization Thermodynamics Water Freezing Animals Models, Theoretical Antifreeze Proteins Protein Conformation
View on PubMed DOI

iSEE: Interface structure, evolution, and energy-based machine learning predictor of binding affinity changes upon mutations.

Proteins Dec 3, 2018
Quantitative evaluation of binding affinity changes upon mutations is crucial for protein engineering and drug design. Machine learning-based methods are gaining increasing momentum in this field. Due to the limited number of experimental data, using...
Machine Learning Thermodynamics Binding, Competitive Computational Biology Mutation Proto-Oncogene Proteins c-mdm2 Evolution, Molecular Protein Domains Protein Binding Tumor Suppressor Protein p53 Proteins Models, Molecular
View on PubMed DOI
Popular Topics
Recent Journals