AIMC Topic: Quantum Theory

Clear Filters Showing 1 to 10 of 156 articles

LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery.

The journal of physical chemistry letters Jun 16, 2025
Atomic charge is crucial in drug design for analyzing reactive sites and interactions between ligands and targets. While quantum mechanical methods offer high accuracy, they are generally computationally costly. Conversely, empirical approaches, whil...
Drug Discovery Quantum Theory Machine Learning Ligands Receptors, Androgen
View on PubMed DOI

Quantum-inspired computational drug design for phytopharmaceuticals: a herbal holography analysis.

Journal of molecular modeling Jun 13, 2025
CONTEXT: Modern medication discovery is undergoing a paradigm change at the junction of herbal pharmacology with computational modeling informed by quantum theory. Herbal compounds, which have often been considered as complex and poorly understood en...
Humans Algorithms Quantum Theory Holography Drug Design Computer Simulation Phytochemicals
View on PubMed DOI

Comparison of QM Methods for the Evaluation of Halogen-π Interactions for Large-Scale Data Generation.

Journal of chemical theory and computation Jun 9, 2025
Halogen-π interactions play a pivotal role in molecular recognition processes, drug design, and therapeutic strategies, providing unique opportunities for enhancing and fine-tuning the binding affinity and specificity of pharmaceutical agents. The pr...
Halogens Density Functional Theory Quantum Theory
View on PubMed DOI

Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries.

Chemical reviews Jun 6, 2025
The nexus of quantum computing and machine learning─quantum machine learning─offers the potential for significant advancements in chemistry. This Review specifically explores the potential of quantum neural networks on gate-based quantum computers wi...
Neural Networks, Computer Machine Learning Humans Drug Industry Academia Drug Discovery Quantum Theory
View on PubMed DOI

Substrate Activation Efficiency in Active Sites of Hydrolases Determined by QM/MM Molecular Dynamics and Neural Networks.

International journal of molecular sciences May 26, 2025
The active sites of enzymes are able to activate substrates and perform chemical reactions that cannot occur in solutions. We focus on the hydrolysis reactions catalyzed by enzymes and initiated by the nucleophilic attack of the substrate's carbonyl ...
Substrate Specificity Quantum Theory Hydrolysis Catalytic Domain Hydrolases Neural Networks, Computer Molecular Dynamics Simulation
View on PubMed DOI

On the Difficulty to Rescore Hits from Ultralarge Docking Screens.

Journal of chemical information and modeling May 22, 2025
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that achieved by conventional docking of smaller million-sized compound librarie...
Ligands Protein Binding Proteins Machine Learning Drug Evaluation, Preclinical Molecular Docking Simulation Quantum Theory
View on PubMed DOI

QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials.

Journal of chemical information and modeling Apr 8, 2025
Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continue to impact prediction accuracy. In this work, we ...
Protein Binding Proteins Molecular Dynamics Simulation Quantum Theory Ligands Neural Networks, Computer Thermodynamics
View on PubMed DOI

Machine Learning-Driven Quantum Sequencing of Natural and Chemically Modified DNA.

ACS applied materials & interfaces Mar 29, 2025
Simultaneous identification of natural and chemically modified DNA nucleotides at molecular resolution remains a pivotal challenge in genomic science. Despite significant advances in current sequencing technologies, the ability to identify subtle cha...
Quantum Theory Sequence Analysis, DNA Graphite Nucleotides DNA Machine Learning Nanopores
View on PubMed DOI

DeePMD-GNN: A DeePMD-kit Plugin for External Graph Neural Network Potentials.

Journal of chemical information and modeling Mar 27, 2025
Machine learning potentials (MLPs) have revolutionized molecular simulation by providing efficient and accurate models for predicting atomic interactions. MLPs continue to advance and have had profound impact in applications that include drug discove...
Software Molecular Dynamics Simulation Neural Networks, Computer Quantum Theory Graph Neural Networks
View on PubMed DOI

Predicting Fluorescence Emission Wavelengths and Quantum Yields via Machine Learning.

Journal of chemical information and modeling Mar 20, 2025
The search for functional fluorescent organic materials can significantly benefit from the rapid and accurate predictions of photophysical properties. However, screening large numbers of potential fluorophore molecules in different solvents faces lim...
Machine Learning Fluorescence Quantum Theory Fluorescent Dyes
View on PubMed DOI
Popular Topics
Recent Journals