How changes in enzyme structure and dynamics facilitate passage along the reaction
coordinate is a fundamental unanswered question. Here, we use time-resolved mix-and-inject …

New X‐ray crystallography and cryo‐electron microscopy (cryo‐EM) approaches yield vast
amounts of structural data from dynamic proteins and their complexes. Modeling the full …

Proteins and ligands sample a conformational ensemble that governs molecular recognition,
activity, and dissociation. In structure-based drug design, access to this conformational …

Fragment-based approaches are the current standard for de novo protein structure prediction.
These approaches rely on accurate and reliable fragment libraries to generate good …

Motivation Most current de novo structure prediction methods randomly sample protein
conformations and thus require large amounts of computational resource. Here, we consider a …

Background The characterization of protein binding sites is a major challenge in computational
biology. Proteins interact with a wide variety of molecules and understanding of such …

Single particle, cryogenic electron microscopy (cryoEM) experiments now routinely produce
high-resolution data for large proteins and their complexes. Building an atomic model into a …

Motivation Over the last few years, the field of protein structure prediction has been transformed
by increasingly accurate contact prediction software. These methods are based on the …

Motivation Recent advances in co-evolution techniques have made possible the accurate
prediction of protein structures in the absence of a template. Here, we provide a general …

Focal adhesion kinase (FAK) regulates cellular processes that affect several aspects of
development and disease. The FAK N-terminal FERM (4.1 protein–ezrin-radixin-moesin …