Ramón Crehuet

This study uses enhanced sampling simulations to explore the conformational space of Gaussia luciferase, revealing structural dynamics and substrate-binding features not captured by existing methods.

NEMAT automates non-equilibrium free-energy calculations for membrane proteins, accurately predicting ligand affinity and decomposing binding energy into membrane and protein components.

This study evaluates structure prediction tools for nanobody-small molecule complexes, finding AlphaFold3 performs best, with pLDDT indicating CDR accuracy and co-folding improving predictions.