AIMC Topic: Metalloproteins

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Join Persistent Homology (JPH)-Based Machine Learning for Metalloprotein-Ligand Binding Affinity Prediction.

Journal of chemical information and modeling Mar 13, 2025
With the crucial role of metalloproteins in respiration, oxidative stress protection, photosynthesis, and drug metabolism, the design and discovery of drugs that can target metalloproteins are extremely important. Recently, enormous potential has bee...
Protein Binding Ligands Metalloproteins Machine Learning
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Recent advances and future challenges in predictive modeling of metalloproteins by artificial intelligence.

Molecules and cells Feb 10, 2025
Metal coordination is essential for structural/catalytic functions of metalloproteins that mediate a wide range of biological processes in living organisms. Advances in bioinformatics have significantly enhanced our understanding of metal-binding sit...
Models, Molecular Binding Sites Metals Computational Biology Metalloproteins Humans Artificial Intelligence
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DisDock: A Deep Learning Method for Metal Ion-Protein Redocking.

Proteins Jan 22, 2025
The structures of metalloproteins are essential for comprehending their functions and interactions. The breakthrough of AlphaFold has made it possible to predict protein structures with experimental accuracy. However, the type of metal ion that a met...
Software Deep Learning Metals Protein Binding Algorithms Molecular Docking Simulation Protein Conformation Ions Binding Sites Ligands Computational Biology Metalloproteins Databases, Protein
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Machine Learning-Enhanced Quantum Chemistry-Assisted Refinement of the Active Site Structure of Metalloproteins.

Inorganic chemistry May 28, 2024
Understanding the fine structural details of inhibitor binding at the active site of metalloenzymes can have a profound impact on the rational drug design targeted to this broad class of biomolecules. Structural techniques such as NMR, cryo-EM, and X...
Metalloproteins Catalytic Domain Matrix Metalloproteinase 12 Humans Machine Learning Models, Molecular Quantum Theory
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Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins.

Nature communications May 11, 2023
Metal ions are essential cofactors for many proteins and play a crucial role in many applications such as enzyme design or design of protein-protein interactions because they are biologically abundant, tether to the protein using strong interactions,...
Binding Sites Metalloproteins Metals Ions Deep Learning Zinc
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Structural Bioinformatics and Deep Learning of Metalloproteins: Recent Advances and Applications.

International journal of molecular sciences Jul 12, 2022
All living organisms require metal ions for their energy production and metabolic and biosynthetic processes. Within cells, the metal ions involved in the formation of adducts interact with metabolites and macromolecules (proteins and nucleic acids)....
Databases, Protein Binding Sites Metalloproteins Metals Deep Learning Computational Biology
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Machine Learning Approaches for Metalloproteins.

Molecules (Basel, Switzerland) Feb 14, 2022
Metalloproteins are a family of proteins characterized by metal ion binding, whereby the presence of these ions confers key catalytic and ligand-binding properties. Due to their ubiquity among biological systems, researchers have made immense efforts...
Models, Molecular Amino Acid Sequence Proteolysis Binding Sites Protein Stability Machine Learning Protein Binding Metalloproteins Drug Design Structure-Activity Relationship
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Machine learning differentiates enzymatic and non-enzymatic metals in proteins.

Nature communications Jun 17, 2021
Metalloenzymes are 40% of all enzymes and can perform all seven classes of enzyme reactions. Because of the physicochemical similarities between the active sites of metalloenzymes and inactive metal binding sites, it is challenging to differentiate b...
Models, Molecular Binding Sites Catalysis Machine Learning Enzymes Catalytic Domain Metals Static Electricity Algorithms Databases, Protein Metalloproteins
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Towards peptide-based tunable multistate memristive materials.

Physical chemistry chemical physics : PCCP Jan 28, 2021
Development of new memristive hardware is a technological requirement towards widespread neuromorphic computing. Molecular spintronics seems to be a fertile field for the design and preparation of this hardware. Within molecular spintronics, recent r...
Lanthanoid Series Elements Amino Acid Sequence Metalloproteins Neural Networks, Computer Base Sequence Peptides
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