Proteins are dynamic entities, and they possess an inherent flexibility that allows them to
function through molecular interactions within the cell, among cells and even between …

Over the past several decades, biomolecular dynamics has been extensively investigated
through both theoretical and experimental approaches to uncover the general relationship …

In many bacterial viruses and in certain animal viruses, the double-stranded DNA genome
enters and exits the capsid through a portal gatekeeper. We report a pseudoatomic structure …

The macrophage checkpoint receptor SIRPα signals against phagocytosis by binding CD47
expressed on all cells–including macrophages. Here, we found that inhibiting cis …

Biomechanical systems share many properties with mechanically engineered systems, and
researchers have successfully employed mechanical engineering simulation software to …

The use of TLS (translation/libration/screw) models to describe anisotropic displacement of
atoms within a protein crystal structure has become increasingly common. These models …

Modeling the structure and dynamics of large macromolecules remains a critical challenge.
Molecular dynamics (MD) simulations are expensive because they model every atom …

Backgrounds It is increasingly recognized that protein functions often require intricate
conformational dynamics, which involves a network of key amino acid residues that couple …

Hinge motions are important for molecular recognition, and knowledge of their location can
guide the sampling of protein conformations for docking. Predicting domains and intervening …

The functioning of proteins requires highly specific dynamics, which depend critically on the
details of how amino acids are packed. Hinge motions are the most common type of large …