The rise and fall of artificial neural networks is well documented in the scientific literature of
both computer science and computational chemistry. Yet almost two decades later, we are …

Proteins adopt different higher-order structures (HOS) to enable their unique biological
functions. Understanding the complexities of protein higher-order structures and dynamics …

Abstract AlphaFold2 (ref.) has revolutionized structural biology by accurately predicting
single structures of proteins. However, a protein's biological function often depends on …

Protein denoising diffusion probabilistic models are used for the de novo generation of
protein backbones but are limited in their ability to guide generation of proteins with …

The ubiquitous heat shock protein 70 (HSP70) family consists of ATP-dependent molecular
chaperones, which perform numerous cellular functions that affect almost all aspects of the …

Advances in computation have been enabling many recent advances in biomolecular
applications of NMR. Due to the wide diversity of applications of NMR, the number and …

Chemical shift perturbation (CSP, chemical shift map** or complexation-induced changes
in chemical shift, CIS) follows changes in the chemical shifts of a protein when a ligand is …

In the last two decades, solid-state nuclear magnetic resonance (ssNMR) spectroscopy has
transformed from a spectroscopic technique investigating small molecules and industrial …

Intrinsically disordered proteins play important roles in cell signalling, transcription,
translation and cell cycle regulation,. Although they lack stable tertiary structure, many …

NMR chemical shifts in proteins depend strongly on local structure. The program TALOS
establishes an empirical relation between 13 C, 15 N and 1 H chemical shifts and backbone …