D. De Sancho

The Strongest Protein Binder is Surprisingly Labile

The paper investigates the mechanical strength of ClfA, a bacterial adhesin, and finds it is not inherently strong without its human target.

Amino acid substitutions hydrophilizing the core of titin domains cause dilated cardiomyopathy

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

Atomistic molecular simulations of Aβ-Zn conformational ensembles

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.

Phase separation in amino acid mixtures is governed by composition

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.

Markov state models from hierarchical density-based assignment

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.

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.

Reversible two-state folding of the ultrafast protein gpW under mechanical force

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.