Theresa A. Ramelot

The paper analyzes NMR chemical shift perturbations in protein complexes to show that structural plasticity is widespread, with 74% of significant CSPs occurring non-locally to the binding site.

AlphaFold-NMR reveals hidden conformational states of proteins using AI-driven sampling and Bayesian validation, uncovering structural heterogeneity in Gaussia luciferase and Cyclin-Dependent Kinase 2-Associated Protein 1.

The paper introduces NEF, a standard for NMR data exchange, and demonstrates its application in structure determination, metabolomics, and ligand screening.

This paper evaluates methods for modeling multi-state protein and RNA systems in CASP16, finding improved accuracy for some targets but persistent challenges in capturing structural details for others.

The paper designs proteins that bind intrinsically disordered regions with high affinity and specificity across diverse targets.

This paper provides protocols for producing and characterizing native SARS-CoV-2 PLpro in E. coli with high yields and supports inhibitor studies using NMR and fluorescence assays.

The paper develops a standardized system for validating biomolecular structures against NMR restraints using NEF and NMR-STAR formats, implemented in the wwPDB OneDep system.

The paper assesses AlphaFold2 models against experimental NMR data for 9 monomeric proteins not used in training, finding they fit the data as well as or better than existing NMR structures.

The paper introduces SpecDB, a relational database for archiving NMR FID data and metadata, to support machine learning in biomolecular NMR analysis.

The paper shows ATP hydrolysis in TRAP1 is sequential and asymmetric, with conformational flipping during the cycle to remodel client proteins.