Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …

The Rosetta software for macromolecular modeling, docking and design is extensively used
in laboratories worldwide. During two decades of development by a community of …

INTRODUCTION Neuromodulators, such as dopamine, norepinephrine, or serotonin, exert
powerful control over neural circuit dynamics that give rise to diverse neural function and …

Genetically encoded dopamine sensors based on green fluorescent protein (GFP) enable
high-resolution imaging of dopamine dynamics in behaving animals. However, these GFP …

Background Since the introduction of what became today's standard for cryo-embedding of
biological macromolecules at native conditions more than 30 years ago, techniques and …

Hierarchical materials that exhibit order over multiple length scales are ubiquitous in nature.
Because hierarchy gives rise to unique properties and functions, many have sought …

Natural metalloproteins perform many functions—ranging from sensing to electron transfer
and catalysis—in which the position and property of each ligand and metal are dictated by …

Serotonin plays a central role in cognition and is the target of most pharmaceuticals for
psychiatric disorders. Existing drugs have limited efficacy; creation of improved versions will …

The inapplicability of amino acid covariation methods to small protein families has limited
their use for structural annotation of whole genomes. Recently, deep learning has shown …

Predicting mutation-induced changes in protein thermodynamic stability (ΔΔG) is of great
interest in protein engineering, variant interpretation, and protein biophysics. We introduce …