CASP (critical assessment of structure prediction) assesses the state of the art in modeling
protein structure from amino acid sequence. The most recent experiment (CASP13 held in …

BACKGROUND Understanding biology, particularly at the level of actionable drug
discovery, is often a matter of develo** accurate stories about how proteins work. This …

While AlphaFold2 can predict accurate protein structures from the primary sequence,
challenges remain for proteins that undergo conformational changes or for which few …

Recent advances in molecular modeling using deep learning have the potential to
revolutionize the field of structural biology. In particular, AlphaFold has been observed to …

Knowledge of protein structure is paramount to the understanding of biological function,
develo** new therapeutics, and making detailed mechanistic hypotheses. Therefore …

A goal of structural biology is to understand how macromolecules carry out their biological
roles by identifying their metastable states, mechanisms of action, pathways leading to …

Some proteins are conformational switches, able to transition between relatively different
conformations. To understand what drives them requires computing the free-energy …

A variety of techniques involving the use of mass spectrometry (MS) have been developed to
obtain structural information on proteins and protein complexes. One example of these …

Over the past decade, metagenomic sequencing approaches have been providing an ever-
increasing amount of protein sequence data at an astonishing rate. These constitute an …

RNA is a key participant in many biological processes, but studies of RNA using computer
simulations lag behind those of proteins, largely due to less-developed force fields and the …