J. A. Gavira

Structural dynamics and functional cooperativity of human NQO1 by ambient temperature serial crystallography and simulations

This study determines the structure of hNQO1 with NADH using serial crystallography and simulations, showing NADH binding stabilizes the protein and drives functional cooperativity through structural communication.

Ubiquitous purine sensor modulates diverse signal transduction pathways in bacteria

The paper identifies a purine-binding motif in bacterial receptors and demonstrates its role in modulating second messenger signaling.

Evolution of CRISPR-associated Endonucleases as Inferred from Resurrected Proteins

This study resurrects ancient CRISPR-Cas9 nucleases to show their greater flexibility in PAM and gRNA requirements and their evolution toward double-strand break activity.

Combining ancestral reconstruction with folding-landscape simulations to engineer heterologous protein expression

This study engineers a symbiont thioredoxin for efficient heterologous expression by resurrecting ancestral proteins and optimizing folding rates.

Coarse-grained molecular simulations of the binding of the SARS-CoV 2 spike protein RBD to the ACE2 receptor

This study uses coarse-grained molecular simulations to investigate the dynamic binding of SARS-CoV-2 spike protein RBD to ACE2, finding an all-or-none binding mechanism with significant dynamics in the bound state.

Non-conservation of folding rates in the thioredoxin family reveals degradation of ancestral unassisted-folding

The paper analyzes folding rates of thioredoxins across species and finds that modern variants fold slower than ancestral ones, suggesting degradation of unassisted folding.