Atomistic molecular simulations of Aβ-Zn conformational ensembles
J. Aduriz-Arrizabalaga, X. Lopez, D. De Sancho
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.
bioRxiv · Mar 23, 2023Biophysics