Intrinsically disordered proteins, proteins that do not have a well-defined three-dimensional
structure, make up a significant proportion of our proteome and are particularly prevalent in …

In this contribution we consider theory and associated computational tools to treat the
kinetics associated with competing pathways on multifunnel energy landscapes. Multifunnel …

The large conformational flexibility of G protein-coupled receptors (GPCRs) has been a
puzzle in structural and pharmacological studies for the past few decades. Apart from …

Intrinsically disordered proteins (IDPs) are emerging as an important class of the proteome.
Being able to interact with different molecular targets, they participate in many physiological …

Abstract The nonstructural protein-1 (NSP1) of the severe acute respiratory syndrome-
associated coronavirus 2 plays a crucial role in the translational shutdown and immune …

Because of their inherent structural plasticity, intrinsically disordered proteins (IDPs) are
generally difficult to characterize, both experimentally and via simulations. In this work, an …

The AMP-activated protein kinase (AMPK), a central enzyme in the regulation of energy
homeostasis, is an important drug target for type 2 diabetes, obesity, and cancer. Binding of …

Characterizing thermodynamics and kinetics of molecular systems is the ultimate goal of
biophysics. In drug discovery, this information becomes essential. Understanding local and …