DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking [PDF]
arXivMolecular docking, a technique for predicting ligand binding poses, is crucial in structure-based drug design for understanding protein-ligand interactions. Recent advancements in docking methods, particularly those leveraging geometric deep learning (GDL), have demonstrated significant efficiency and accuracy advantages over traditional sampling ...
arxiv
Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy [PDF]
, 2003 Jon A. Erickson +4 more
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Covalent Organic Frameworks for Photocatalysis
Advanced Materials, EarlyView.This review provides an overview of recent advances in covalent organic frameworks (COFs) for photocatalysis, focusing on sustainable energy applications like water splitting, hydrogen peroxide generation, and CO2 and N2 reduction. It discusses design principles, structure‐function relationships, challenges in COF photocatalysis, and strategies to ...
Bikash Mishra +6 more
wiley +1 more source
Molecular docking of substrates and inhibitors in the catalytic site of CYP6B1, an insect cytochrome P450 monooxygenase [PDF]
, 2003 Jérôme Baudry +4 more
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Navigating the Intricacies of Molecular Docking [PDF]
Future Medicinal Chemistry, 2020 Stephan M Levonis, Stephanie S Schweiker
openaire +2 more sources
Advanced Materials, EarlyView.The CDs crosslinked egg white hydrogel loaded with lipopolysaccharide (LPS) and CA170 (TTF‐L‐C) can realize spatiotemporal tumor‐associated macrophages (TAMs) transformation from multi‐level dimensions, including spatial recruitment, cell phenotype reprogramming, and immune checkpoint molecule blockade.
Lingyun Li +8 more
wiley +1 more source
Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge [PDF]
arXivAccurate prediction of protein-ligand binding structures, a task known as molecular docking is crucial for drug design but remains challenging. While deep learning has shown promise, existing methods often depend on holo-protein structures (docked, and not accessible in realistic tasks) or neglect pocket sidechain conformations, leading to limited ...
arxiv
Effect of local shape modifications of molecular surfaces on rigid-body protein–protein docking [PDF]
, 2003 Alexander Heifetz, Miriam Eisenstein
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DNA‑Directed Assembly of Photonic Nanomaterials for Diagnostic and Therapeutic Applications
Advanced Materials, EarlyView.DNA‐directed assembly offers a powerful strategy for constructing structured photonic nanomaterials with precise spatial control. This review provides a comprehensive overview of recent advancements in DNA‐assembled photonic nanomaterials for diagnostics and therapeutics, highlighting key design principles, functionalization strategies, and optical ...
Longjiang Ding +5 more
wiley +1 more source
Novel mesenchymal and haematopoietic cell isoforms of the SHP-2 docking receptor, PZR: identification, molecular cloning and effects on cell migration [PDF]
, 2003 Andrew C.W. Zannettino +10 more
openalex +1 more source