AIMC Topic: Static Electricity

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Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network.

Journal of medicinal chemistry Sep 25, 2019
Inspecting protein and ligand electrostatic potential (ESP) surfaces in order to optimize electrostatic complementarity is a key activity in drug design. These ESP surfaces need to reflect the true electrostatic nature of the molecules, which typical...
Organic Chemicals Quantum Theory Ligands Datasets as Topic Factor Xa Hydrogen Bonding Static Electricity X-Linked Inhibitor of Apoptosis Protein Drug Discovery Deep Learning Protein Binding
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A Machine Learning-Based QSAR Model for Benzimidazole Derivatives as Corrosion Inhibitors by Incorporating Comprehensive Feature Selection.

Interdisciplinary sciences, computational life sciences Sep 4, 2019
BACKGROUND: Computational prediction of inhibition efficiency (IE) for inhibitor molecules is a crucial supplementary way to design novel molecules that can efficiently inhibit corrosion onto metallic surfaces.
Computational Biology Support Vector Machine Cluster Analysis Predictive Value of Tests Machine Learning Algorithms Metals Imaging, Three-Dimensional Static Electricity Benzimidazoles Chemistry Corrosion Hydrazines Linear Models Conservation of Natural Resources Quantitative Structure-Activity Relationship
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Learning Compositional Representations of Interacting Systems with Restricted Boltzmann Machines: Comparative Study of Lattice Proteins.

Neural computation Jul 1, 2019
A restricted Boltzmann machine (RBM) is an unsupervised machine learning bipartite graphical model that jointly learns a probability distribution over data and extracts their relevant statistical features. RBMs were recently proposed for characterizi...
Unsupervised Machine Learning Principal Component Analysis Models, Molecular Amino Acid Sequence Computer Simulation Models, Statistical Proteins Probability Sequence Alignment Static Electricity Stochastic Processes
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PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges.

Journal of chemical theory and computation May 14, 2019
In recent years, machine learning (ML) methods have become increasingly popular in computational chemistry. After being trained on appropriate ab initio reference data, these methods allow for accurately predicting the properties of chemical systems,...
Molecular Dynamics Simulation Quantum Theory Protein Conformation Static Electricity Neural Networks, Computer Algorithms Proteins Thermodynamics
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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...
Proteins Models, Chemical Amino Acids Molecular Dynamics Simulation Quantum Theory Dipeptides Static Electricity Thermodynamics Neural Networks, Computer Peptides
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Photoluminescence-tunable fluorescent carbon dots-deposited silver nanoparticle for detection and killing of bacteria.

Materials science & engineering. C, Materials for biological applications Dec 22, 2018
Innovative methods to detect and kill pathogenic bacteria have a pivotal role in the eradication of infectious diseases and the prevention of the growth of antibiotic-resistant bacteria. The combination of fluorescent carbon dots (FCDs) with silver n...
Fluorescence Resonance Energy Transfer Catechols Static Electricity Dogs Escherichia coli Particle Size Water Purification Povidone Quantum Dots Staphylococcus aureus Animals Madin Darby Canine Kidney Cells Metal Nanoparticles Carbon Biocompatible Materials Microscopy, Confocal Silver Cell Survival
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Comparison of response surface methodology and artificial neural network to optimize novel ophthalmic flexible nano-liposomes: Characterization, evaluation, in vivo pharmacokinetics and molecular dynamics simulation.

Colloids and surfaces. B, Biointerfaces Aug 23, 2018
To improve the topical delivery of pilocarpine hydrochloride (PN) to treat glaucoma, flexible nano-liposomes containing PN (PN-FLs) were prepared, optimized and characterized. Artificial neural network (ANN) and response surface methodology (RSM) wer...
Irritants Pilocarpine Liposomes Static Electricity Thermodynamics Animals Nanoparticles Spectroscopy, Fourier Transform Infrared Particle Size Neural Networks, Computer Ophthalmic Solutions Molecular Dynamics Simulation Rabbits Drug Liberation
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Development of machine learning models to predict inhibition of 3-dehydroquinate dehydratase.

Chemical biology & drug design May 18, 2018
In this study, we describe the development of new machine learning models to predict inhibition of the enzyme 3-dehydroquinate dehydratase (DHQD). This enzyme is the third step of the shikimate pathway and is responsible for the synthesis of chorisma...
Humans Machine Learning Molecular Docking Simulation Protein Structure, Tertiary ROC Curve Hydro-Lyases Area Under Curve Shikimic Acid Static Electricity Binding Sites
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Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations.

Journal of chemical information and modeling Mar 7, 2018
Parametrization of small organic molecules for classical molecular dynamics simulations is not trivial. The vastness of the chemical space makes approaches using building blocks challenging. The most common approach is therefore an individual paramet...
Quantum Theory Electrons Static Electricity Thermodynamics Volatilization Machine Learning Models, Chemical Pharmaceutical Preparations Molecular Dynamics Simulation
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Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening.

PLoS computational biology Jan 8, 2018
This work introduces a number of algebraic topology approaches, including multi-component persistent homology, multi-level persistent homology, and electrostatic persistence for the representation, characterization, and description of small molecules...
Humans Nucleic Acids Neural Networks, Computer Static Electricity Machine Learning Databases, Protein Protein Interaction Mapping Algorithms Area Under Curve Protein Binding Molecular Dynamics Simulation Computational Biology Ligands Models, Neurological Proteins
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