Deep neural language modeling enables functional protein generation across families.
Accurately positioning functional residues with robotics-inspired computational protein design.
CryoEM and AI reveal a structure of SARS-CoV-2 Nsp2, a multifunctional protein involved in key host processes.
State of the structure address on MET receptor activation by HGF.
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
A counter-enzyme complex regulates glutamate metabolism in Bacillus subtilis
Type 2 innate immunity regulates hair follicle homeostasis to control Demodex pathosymbionts.
Directed evolution of the rRNA methylating enzyme Cfr reveals molecular basis of antibiotic resistance.
Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge.
qFit 3: Protein and ligand multiconformer modeling for X-ray crystallographic and single-particle cryo-EM density maps
Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray–derived conformational ensembles
Genetic interaction mapping informs integrative structure determination of protein complexes.
Discovery of allosteric binding sites by crystallographic fragment screening.
Comparative host-coronavirus protein interaction networks reveal pan-viral disease mechanisms.
Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
Expanding the space of protein geometries by computational design of de novo fold families.
A SARS-CoV-2-Human Protein-Protein Interaction Map Reveals Drug Targets and Potential Drug-Repurposing.
Assessment of the nucleotide modifications in the high-resolution cryo-electron microscopy structure of the Escherichia coli 50S subunit.
Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals.
What will computational modelling approaches have to say in the era of atomistic cryo-EM data?
Co-occurring alterations in the RAS-MAPK pathway limit response to MET inhibitor treatment in MET exon 14 skipping mutation-positive lung cancer.
Differences in the chitinolytic activity of mammalian chitinases on soluble and insoluble substrates.
Ensemble refinement produces consistent R-free values but smaller ensemble sizes than previously reported.
Liquid-like and rigid-body motions in molecular dynamics simulations of a crystalline protein.
Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Computational design of a modular protein sense/response system.
Temperature-Jump Solution X-ray Scattering Reveals Distinct Motions in a Dynamic Enzyme.
Synthetic essentiality of metabolic regulator PDHK1 in PTEN-deficient cells and cancers.
Effects of α-tubulin acetylation on microtubule structure and stability.
A multi-model approach to assessing local and global cryo-EM map quality.
Biophysical Characterization of a Disabled Double Mutant of Soybean Lipoxygenase: The Undoing of Precise Substrate Positioning Relative to Metal Cofactor and an Identified Dynamical Network.
qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps.
Model selection for biological crystallography.
Extending chemical perturbations of the ubiquitin fitness landscape in a classroom setting reveals new constraints on sequence tolerance.
An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Bringing Diffuse X-ray Scattering Into Focus.
Rescue of Conformational Dynamics in Enzyme Catalysis by Directed Evolution.
XFEL structures of the influenza M2 proton channel: Room temperature water networks and insights into proton conduction.
Allosteric Inhibitors, Crystallography and Comparative Analysis Reveal Network of Coordinated Movement Across Human Herpesvirus Proteases.
Hydrogen–Deuterium Exchange of Lipoxygenase Uncovers a Relationship between Distal, Solvent Exposed Protein Motions and the Thermal Activation Barrier for Catalytic Proton-Coupled Electron Tunneling.
Flexibility and design: conformational heterogeneity along the evolutionary trajectory of a redesigned ubiquitin.
Cytidine deaminase efficiency of the lentiviral viral restriction factor APOBEC3C correlates with dimerization.
Conformational variation of proteins at room temperature is not dominated by radiation damage.
Automated structure refinement of macromolecular assemblies from cryo-EM maps using Rosetta.
Determination of Ubiquitin Fitness Landscapes Under Different Chemical Stresses in a Classroom Setting.
Measuring and modeling diffuse scattering in protein X-ray crystallography.
Data publication with the structural biology data grid supports live analysis.
CryptoSite: Expanding the druggable proteome by characterization and prediction of cryptic binding sites.
High-density grids for efficient data collection from multiple crystals.
High resolution structures of the M2 proton channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction.
Exposing hidden alternative backbone conformations in X-ray crystallography using qFit.
Mapping the Conformational Landscape of a Dynamic Enzyme by Multitemperature and XFEL Crystallography.
EMRinger: Side-chain-directed model and map validation for 3D Electron Cryomicroscopy.
Predicting X-ray Diffuse Scattering from Translation Libration Screw Structural Ensembles.
From deep TLS validation to ensembles of atomic models built from elemental motions.
One Crystal, two Temperatures – Cryocooling Penalties alter Ligand Binding to Transient Protein Sites.
Negative epistasis and evolvability in TEM-1 β-lactamase – The thin line between an enzyme’s conformational freedom and disorder.
Lineage-Specific Viral Hijacking of Non-canonical E3 Ubiquitin Ligase Cofactors in the Evolution of Vif Anti-APOBEC3 Activity.
Integrative, Dynamic Structural Biology at Atomic Resolution — It’s About Time.
Keep on Moving: Discovering and Perturbing the Conformational Dynamics of Enzymes.
Conformational Dynamics of a Crystalline Protein from Microsecond-Scale Molecular Dynamics Simulations and Diffuse X-Ray Scattering.
Discovery and characterization of two tryptamine-producing decarboxylases from the gut microbiota.
E pluribus unum, no more: from one crystal, many conformations.
Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR.
Incorporation of protein ﬂexibility and conformational energy penalties in docking screens to improve ligand discovery.
Diffuse X-ray Scattering to Model Protein Motions.
Integrated description of protein dynamics from room-temperature X-ray crystallography and NMR.
Protein structural ensembles are revealed by redefining X-ray electron density noise.
From structure to systems: high-resolution, quantitative genetic analysis of RNA polymerase II.
Automated identification of functional dynamic contact networks from X-ray crystallography.
Flexible Backbone Sampling Methods to Model and Design Protein Alternative Conformations.
From Systems to Structure: Bridging Networks and Mechanism.
CheShift-2 resolves a local inconsistency between two X-ray crystal structures.
Systematic functional prioritization of protein posttranslational modifications.
Control of protein signaling using a computationally designed GTPase/GEF orthogonal pair.
Mining electron density for functionally relevant protein polysterism in crystal structures.
Accessing protein conformational ensembles by room-temperature X-ray crystallography.
The tumor-associated EpCAM regulates morphogenetic movements through intracellular signaling.
Automated electron-density sampling reveals widespread conformational polymorphism in proteins.
Hidden alternative structures of proline isomerase essential for catalysis.
Immunoglobulin-Like Domains on Bacteriophage: Weapons of Modest Damage?
An atypical receiver domain controls the dynamic polar localization of the Myxococcus xanthus social motility protein FrzS.
Ig-like domains on bacteriophages: a tale of promiscuity and deceit.