AIMC Topic: Protein Binding

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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 Thermodynamics Neural Networks, Computer
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Edge-enhanced interaction graph network for protein-ligand binding affinity prediction.

PloS one Apr 8, 2025
Protein-ligand interactions are crucial in drug discovery. Accurately predicting protein-ligand binding affinity is essential for screening potential drugs. Graph neural networks have proven highly effective in modeling spatial relationships and thre...
Ligands Neural Networks, Computer Drug Discovery Algorithms Protein Binding Proteins
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Persistent Directed Flag Laplacian (PDFL)-Based Machine Learning for Protein-Ligand Binding Affinity Prediction.

Journal of chemical theory and computation Apr 5, 2025
Directionality in molecular and biomolecular networks plays an important role in the accurate representation of the complex, dynamic, and asymmetrical nature of interactions present in protein-ligand binding, signal transduction, and biological pathw...
Proteins Ligands Machine Learning Protein Binding
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Interpreting regulatory mechanisms of Hippo signaling through a deep learning sequence model.

Cell genomics Apr 1, 2025
Signaling pathway components are well studied, but how they mediate cell-type-specific transcription responses is an unresolved problem. Using the Hippo pathway in mouse trophoblast stem cells as a model, we show that the DNA binding of signaling eff...
Animals Signal Transduction Transcription Factors Protein Serine-Threonine Kinases Deep Learning Protein Binding Mice Enhancer Elements, Genetic Molecular Dynamics Simulation Adaptor Proteins, Signal Transducing Muscle Proteins YAP-Signaling Proteins Phosphoproteins Hippo Signaling Pathway DNA-Binding Proteins TEA Domain Transcription Factors Trophoblasts
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Predicting protein-protein interaction with interpretable bilinear attention network.

Computer methods and programs in biomedicine Mar 30, 2025
BACKGROUND AND OBJECTIVE: Protein-protein interactions (PPIs) play the key roles in myriad biological processes, helping to understand the protein function and disease pathology. Identification of PPIs and their interaction types through wet experime...
Deep Learning Protein Binding Computational Biology Neural Networks, Computer Algorithms Protein Conformation Protein Interaction Mapping Sequence Analysis, Protein Proteins Databases, Protein Amino Acid Sequence Humans
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Atomic context-conditioned protein sequence design using LigandMPNN.

Nature methods Mar 28, 2025
Protein sequence design in the context of small molecules, nucleotides and metals is critical to enzyme and small-molecule binder and sensor design, but current state-of-the-art deep-learning-based sequence design methods are unable to model nonprote...
Crystallography, X-Ray Protein Conformation Amino Acid Sequence Ligands Deep Learning Protein Binding Proteins Models, Molecular
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Insights into phosphorylation-induced influences on conformations and inhibitor binding of CDK6 through GaMD trajectory-based deep learning.

Physical chemistry chemical physics : PCCP Mar 26, 2025
The phosphorylation of residue T177 produces a significant effect on the conformational dynamics of CDK6. Gaussian accelerated molecular dynamics (GaMD) simulations followed by deep learning (DL) are applied to explore the molecular mechanism of the ...
Thermodynamics Cyclin-Dependent Kinase 6 Protein Conformation Protein Kinase Inhibitors Humans Deep Learning Protein Binding Phosphorylation Molecular Dynamics Simulation
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Leveraging Transfer Learning for Predicting Protein-Small-Molecule Interaction Predictions.

Journal of chemical information and modeling Mar 24, 2025
A complex web of intermolecular interactions defines and regulates biological processes. Understanding this web has been particularly challenging because of the sheer number of actors in biological systems: ∼10 proteins in a typical human cell offer ...
Humans Proteins Neural Networks, Computer Ligands Small Molecule Libraries Machine Learning Protein Binding
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Mechanistic Study of Protein Interaction with Natto Inhibitory Peptides Targeting Xanthine Oxidase: Insights from Machine Learning and Molecular Dynamics Simulations.

Journal of chemical information and modeling Mar 24, 2025
Bioactive peptides from food sources offer a safe and biocompatible approach to enzyme inhibition, with potential applications in managing metabolic disorders such as hyperuricemia and gout, conditions linked to excessive xanthine oxidase activity. U...
Molecular Dynamics Simulation Enzyme Inhibitors Xanthine Oxidase Peptides Protein Binding Bacillus subtilis Humans Machine Learning
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Deep-ProBind: binding protein prediction with transformer-based deep learning model.

BMC bioinformatics Mar 22, 2025
Binding proteins play a crucial role in biological systems by selectively interacting with specific molecules, such as DNA, RNA, or peptides, to regulate various cellular processes. Their ability to recognize and bind target molecules with high speci...
Neural Networks, Computer Algorithms Deep Learning Sequence Analysis, Protein Proteins Protein Binding Computational Biology Databases, Protein Binding Sites
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