AIMC Topic: Density Functional Theory

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Ab initio characterization of protein molecular dynamics with AIBMD.

Nature Nov 6, 2024
Biomolecular dynamics simulation is a fundamental technology for life sciences research, and its usefulness depends on its accuracy and efficiency. Classical molecular dynamics simulation is fast but lacks chemical accuracy. Quantum chemistry methods...
Artificial Intelligence Machine Learning Protein Unfolding Thermodynamics Protein Folding Molecular Dynamics Simulation Quantum Theory Protein Conformation Nuclear Magnetic Resonance, Biomolecular Peptides Time Factors Proteins Density Functional Theory
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Data and Molecular Fingerprint-Driven Machine Learning Approaches to Halogen Bonding.

Journal of chemical information and modeling Oct 29, 2024
The ability to predict the strength of halogen bonds and properties of halogen bond (XB) donors has significant utility for medicinal chemistry and materials science. XBs are typically calculated through expensive ab initio methods. Thus, the develop...
Machine Learning Static Electricity Thermodynamics Halogens Density Functional Theory Models, Molecular
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High-Throughput Screening and Prediction of Nucleophilicity of Amines Using Machine Learning and DFT Calculations.

Journal of chemical information and modeling Aug 8, 2024
Nucleophilic index () as a significant parameter plays a crucial role in screening of amine catalysts. Indeed, the quantity and variety of amines are extensive. However, only limited amines exhibit an value exceeding 4.0 eV, rendering them potential...
Models, Molecular High-Throughput Screening Assays Machine Learning Density Functional Theory Quantitative Structure-Activity Relationship Amines
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Quantum-level machine learning calculations of Levodopa.

Computational biology and chemistry Jul 14, 2024
Many drug molecules contain functional groups, resulting in a torsional barrier corresponding to rotation around the bond linking the fragments. In medicinal chemistry and pharmaceutical sciences, inclusive of drug design studies, the exact calculati...
Density Functional Theory Molecular Structure Quantum Theory Levodopa Machine Learning
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Machine learning-aided engineering of a cytochrome P450 for optimal bioconversion of lignin fragments.

Physical chemistry chemical physics : PCCP Jun 26, 2024
Using machine learning, molecular dynamics simulations, and density functional theory calculations we gain insight into the selectivity patterns of substrate activation by the cytochromes P450. In nature, the reactions catalyzed by the P450s lead to ...
Machine Learning Protein Engineering Lignin Cytochrome P-450 Enzyme System Density Functional Theory Molecular Dynamics Simulation
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Raman Spectra of Amino Acids and Peptides from Machine Learning Polarizabilities.

Journal of chemical information and modeling Jun 3, 2024
Raman spectroscopy is an important tool in the study of vibrational properties and composition of molecules, peptides, and even proteins. Raman spectra can be simulated based on the change of the electronic polarizability with vibrations, which can n...
Molecular Dynamics Simulation Density Functional Theory Amino Acids Neural Networks, Computer Peptides Spectrum Analysis, Raman Machine Learning
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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...
Machine Learning Antiviral Agents Organoselenium Compounds Thermodynamics Density Functional Theory Molecular Dynamics Simulation Azoles Isoindoles
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General Model for Predicting Response of Gas-Sensitive Materials to Target Gas Based on Machine Learning.

ACS sensors Apr 20, 2024
Gas sensors play a crucial role in various industries and applications. In recent years, there has been an increasing demand for gas sensors in society. However, the current method for screening gas-sensitive materials is time-, energy-, and cost-con...
Density Functional Theory Zinc Oxide Gases Machine Learning Adsorption
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Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules Using Convolutional Neural Networks.

Journal of chemical information and modeling Feb 29, 2024
Molecular design depends heavily on optical properties for applications such as solar cells and polymer-based batteries. Accurate prediction of these properties is essential, and multiple predictive methods exist, from to data-driven techniques. Alt...
Bayes Theorem Spectrum Analysis Neural Networks, Computer Machine Learning Density Functional Theory
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High-throughput analysis of hazards in novel food based on the density functional theory and multimodal deep learning.

Food chemistry Jan 19, 2024
The emergence of cultured meat presents the potential for personalized food additive manufacturing, offering a solution to address future food resource scarcity. Processing raw materials and products in synthetic food products poses challenges in ide...
Food Artificial Intelligence Deep Learning Density Functional Theory Food Additives
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