Announcing the worldwide Protein Data Bank

The Protein Data Bank

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The protein data bank: A computer-based archival file for macromolecular structures

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[30] Macromolecular crystallographic information file

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Estimation under group actions: Recovering orbits from invariants

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Quality of protein crystal structures

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Putting AlphaFold models to work with phenix.process_predicted_model and ISOLDE

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Machine learning and Bayesian inference in nuclear fusion research: an overview

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Peptide binding prediction for the human class II MHC allele HLA-DP2: a molecular docking approach

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Multifunctional Cinnamic Acid Derivatives

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Machine Learning for Sequence and Structure-Based Protein–Ligand Interaction Prediction

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ADME profiling, molecular docking, DFT, and MEP analysis reveal cissamaline, cissamanine, and cissamdine from Cissampelos capensis L.f. as potential anti-Alzheimer's agents

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Correlation between amino acid residues converted by RNA editing and functional residues in protein three-dimensional structures in plant organelles

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Structure of Rhamnose-binding Lectin CSL3: Unique Pseudo-tetrameric Architecture of a Pattern Recognition Protein

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Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11β-hydroxysteroid dehydrogenase type 2

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Smooth statistical torsion angle potential derived from a large conformational database via adaptive kernel density estimation improves the quality of NMR protein structures

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Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices

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Vitamin D3 Prevents the Deleterious Effects of Testicular Torsion on Testis by Targeting miRNA-145 and ADAM17: In Silico and In Vivo Study

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RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures

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New inhibitors of tyrosyl-DNA phosphodiesterase I (Tdp 1) combining 7-hydroxycoumarin and monoterpenoid moieties

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Guidelines for the successful generation of protein–ligand complex crystals

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Mapping genetic variations to three-dimensional protein structures to enhance variant interpretation: a proposed framework

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Molecular modeling, molecular dynamics simulation, and essential dynamics analysis of grancalcin: An upregulated biomarker in experimental autoimmune encephalomyelitis mice

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Improving Recognition of Antimicrobial Peptides and Target Selectivity through Machine Learning and Genetic Programming

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Worldwide Protein Data Bank biocuration supporting open access to high-quality 3D structural biology data

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A TetR-family transcription factor regulates fatty acid metabolism in the archaeal model organism Sulfolobus acidocaldarius

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Structural basis of resistance of mutant RET protein-tyrosine kinase to its inhibitors nintedanib and vandetanib

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An Insight to the Dynamics of Conserved Water Molecular Triad in IMPDH II (Human): Recognition of Cofactor and Substrate to Catalytic Arg 322

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ID30A-3 (MASSIF-3) – a beamline for macromolecular crystallography at the ESRF with a small intense beam

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Selective activation of Gαob by an adenosine A1 receptor agonist elicits analgesia without cardiorespiratory depression

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Synthesis and Biological Properties of Novel 2-Aminopyrimidin-4(3H)-ones Highly Potent against HIV-1 Mutant Strains

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Crystal Structure of Bacillus cereus d-Alanyl Carrier Protein Ligase (DltA) in Complex with ATP

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Identification of a Novel Inhibitor of Dengue Virus Protease through Use of a Virtual Screening Drug Discovery Web Portal

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Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks

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Genome and proteome annotation: organization, interpretation and integration

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Mapping the Conformation Space of Wildtype and Mutant H-Ras with a Memetic, Cellular, and Multiscale Evolutionary Algorithm

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Synthesis, DFT Study, Molecular Docking and Drug‐Likeness Analysis of the New Hydrazine‐1‐Carbothioamide, Triazole and Thiadiazole Derivatives: Potential Inhibitors of HSP90

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3D pharmacophores as tools for activity profiling

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Identifying and quantifying radiation damage at the atomic level

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Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin

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Concepts, Historical Milestones and the Central Place of Bioinformatics in Modern Biology: A European Perspective

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Data sharing policy design for consortia: challenges for sustainability

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Photon-HDF5: An Open File Format for Timestamp-Based Single-Molecule Fluorescence Experiments

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Structural and Dynamic Features of Candida rugosa Lipase 1 in Water, Octane, Toluene, and Ionic Liquids BMIM-PF6 and BMIM-NO3

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Synthesis and Biological Evaluation of 2H-Indazole Derivatives: Towards Antimicrobial and Anti-Inflammatory Dual Agents

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Drug design targeting active posttranslational modification protein isoforms

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Rapid Protein−Ligand Costructures Using Chemical Shift Perturbations

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Data Analysis and Visualization in Genomics and Proteomics

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Cryo-electron microscopy of the f1 filamentous phage reveals insights into viral infection and assembly

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Integrative Structural Biology in the Era of Accurate Structure Prediction

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Architecture of the DNA polymerase B-proliferating cell nuclear antigen (PCNA)-DNA ternary complex

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Pharmacophore Modeling for Cox-1 and -2 Inhibitors with Ligandscout in Comparison to Discovery Studio

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Sharing Data from Molecular Simulations

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Curcumin Derivatives Verify the Essentiality of ROS Upregulation in Tumor Suppression

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Structural basis for activation of the therapeutic L-nucleoside analogs 3TC and troxacitabine by human deoxycytidine kinase

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The Solution Assembly of Biological Molecules Using Ion Mobility Methods: From Amino Acids to Amyloid β-Protein

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Crystal structures of β-carboxysome shell protein CcmP: ligand binding correlates with the closed or open central pore

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