AIMC Topic: Static Electricity

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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...
Computer Simulation Models, Statistical Proteins Probability Static Electricity Stochastic Processes Sequence Alignment Unsupervised Machine Learning Principal Component Analysis Models, Molecular Amino Acid Sequence
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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,...
Thermodynamics Molecular Dynamics Simulation Quantum Theory Protein Conformation Static Electricity Neural Networks, Computer Algorithms Proteins
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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...
Molecular Dynamics Simulation Peptides Thermodynamics Quantum Theory Neural Networks, Computer Proteins Dipeptides Models, Chemical Static Electricity Amino Acids
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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 Particle Size Quantum Dots Water Purification Dogs Escherichia coli Metal Nanoparticles Animals Povidone Silver Staphylococcus aureus Microscopy, Confocal Madin Darby Canine Kidney Cells Carbon Biocompatible Materials 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...
Neural Networks, Computer Animals Nanoparticles Spectroscopy, Fourier Transform Infrared Drug Liberation Liposomes Static Electricity Thermodynamics Particle Size Ophthalmic Solutions Molecular Dynamics Simulation Rabbits Irritants Pilocarpine
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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...
Protein Structure, Tertiary Hydro-Lyases Shikimic Acid Humans Machine Learning Molecular Docking Simulation ROC Curve Area Under Curve 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...
Volatilization Quantum Theory Electrons Static Electricity Thermodynamics Models, Chemical Pharmaceutical Preparations Molecular Dynamics Simulation Machine Learning
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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 Databases, Protein Protein Binding Neural Networks, Computer Area Under Curve Machine Learning Nucleic Acids Computational Biology Molecular Dynamics Simulation Static Electricity Models, Neurological Algorithms Ligands Protein Interaction Mapping Proteins
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Label-free detection of histone based on cationic conjugated polymer-mediated fluorescence resonance energy transfer.

Talanta Dec 5, 2017
A simple and homogeneous histone assay is developed based on histone-induced DNA compressing coupled with cationic conjugated polymer (CCP)-mediated fluorescence resonance energy transfer (FRET). In this strategy, the CCP serves as the FRET donor and...
Polyethylenes Humans Animals Cations Cattle Diamines Organic Chemicals Histones DNA Fluorescence Resonance Energy Transfer Limit of Detection Benzothiazoles Fluorescent Dyes Static Electricity HeLa Cells Quinolines
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FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.

Journal of computational chemistry Mar 10, 2017
The fully polarizable, multipolar, and atomistic force field protein FFLUX is being built from machine learning (i.e., kriging) models, each of which predicts an atomic property. Each atom of a given protein geometry needs to be assigned such a krigi...
Proteins Models, Molecular Amino Acids Protein Conformation Static Electricity Thermodynamics Physical Phenomena Machine Learning Peptides Models, Theoretical
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