The functions of many proteins are regulated through allostery, whereby effector binding at a
distal site changes the functional activity (eg, substrate binding affinity or catalytic efficiency) …

Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …

The talin-vinculin axis is a key mechanosensing component of cellular focal adhesions. How
talin and vinculin respond to forces and regulate one another remains unclear. By …

The folding/misfolding and pharmacological rescue of multidomain ATP-binding cassette
(ABC) C-subfamily transporters, essential for organismal health, remain incompletely …

A survey of protein databases indicates that the majority of enzymes exist in oligomeric
forms, with about half of those found in the UniProt database being homodimeric …

Two-thirds of signaling hormones and one-third of approved drugs exert their effects by
binding and modulating the G protein-coupled receptors (GPCRs) activation. While the …

Infection by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) involves the
attachment of the receptor-binding domain (RBD) of its spike proteins to the ACE2 receptors …

Determining the principal energy-transfer pathways responsible for allosteric communication
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …

Molecular interactions are essential for regulation of cellular processes from the formation of
multi-protein complexes to the allosteric activation of enzymes. Identifying the essential …