D. De Sancho

The paper identifies amino acid substitutions in titin domains that increase hydrophilicity and cause dilated cardiomyopathy by destabilizing the protein structure.

This study generates accurate force fields for Aβ-Zn complexes using molecular dynamics and Bayesian optimization, revealing more heterogeneous conformational ensembles than existing NMR models.

This study uses molecular dynamics simulations to show that amino acid mixtures phase-separate based on composition, with spacer and sticker residues determining the behavior of ternary mixtures.

This paper introduces a modified workflow for building Markov state models using hierarchical density-based clustering to improve the accuracy and efficiency of conformational transition analysis in molecular dynamics simulations.

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.

This study uses single-molecule AFM to show that the ultrafast protein gpW folds and unfolds stochastically under mechanical force, revealing a force-induced folding barrier.