Gerhard Hummer

Optimized Molecular Dynamics Force Fields Applied to the Helix−Coil Transition of Polypeptides

Obtaining the correct balance of secondary structure propensities is a central priority in protein force-field development. Given that current force fields differ significantly ...

Are Current Molecular Dynamics Force Fields too Helical?

Outcome of the First wwPDB Hybrid/Integrative Methods Task Force Workshop

Artificial intelligence reveals nuclear pore complexity

Abstract Nuclear pore complexes (NPCs) mediate nucleocytoplasmic transport. Their intricate 120 MDa architecture remains incompletely understood. Here, we report a near-complete...

AI-based structure prediction empowers integrative structural analysis of human nuclear pores

INTRODUCTION The eukaryotic nucleus pro­tects the genome and is enclosed by the two membranes of the nuclear envelope. Nuclear pore complexes (NPCs) perforate the nuclear envelo...