Conspectus The dynamics of protein binding pockets are crucial for their interaction specificity.
Structural flexibility allows proteins to adapt to their individual molecular binding partners …

Drug-target residence time (τ), one of the main determinants of drug efficacy, remains highly
challenging to predict computationally and, therefore, is usually not considered in the early …

Understanding protein–inorganic surface interactions is central to the rational design of new
tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant …

… 3b) and the affinity and dissociation rate constants were highly correlated between both …
(b) Different strategies required for improvement of K D , k on and k off values (yellow, orange …

Protein–nanoparticle associations have important applications in nanoscience and
nanotechnology such as targeted drug delivery and theranostics. However, the mechanisms by …

… Author links open overlay panel Neil J Bruce 1 4 , Gaurav K Ganotra 1 3 4 , Daria B Kokh 1
… N-terminal domain of HSP90 and of focal adhesion kinase (Kokh et al., unpublished data). …

The dissociation of ligands from proteins and other biomacromolecules occurs over a wide
range of timescales. For most pharmaceutically relevant inhibitors, these timescales are far …

… Author links open overlay panel Ariane Nunes-Alves 1 2 4 , Daria B Kokh 1 4 , Rebecca C
… (B): Plot of k off vs k on for 104 HSP90 inhibitors [28]. Cyan: helix-binders, magenta: loop-…

The SARS-CoV-2 coronavirus outbreak continues to spread at a rapid rate worldwide. The
main protease (Mpro) is an attractive target for anti-COVID-19 agents. Unexpected difficulties …

There is increasing evidence of a significant correlation between prolonged drug-target
residence time and increased drug efficacy. Here, we report a structural rationale for kinetic …