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 …

Knowledge of protein structure is paramount to the understanding of biological function,
developing new therapeutics, and making detailed mechanistic hypotheses. Therefore …

Here we introduce chiLife, a Python package for site-directed spin label (SDSL) modeling for
electron paramagnetic resonance (EPR) spectroscopy, in particular double electron …

CHARMM is rich in methodology and functionality as one of the first programs addressing
problems of molecular dynamics and modeling of biological macromolecules and their …

Protease-containing ABC transporters (PCATs) couple the energy of ATP hydrolysis to the
processing and export of diverse cargo proteins across cell membranes to mediate …

Substrate efflux by ATP-binding cassette (ABC) transporters, which play a major role in
multidrug resistance, entails the ATP-powered interconversion between transporter …

Conformational changes are an essential component of functional cycles of many proteins,
but their characterization often requires an integrative structural biology approach. Here, we …

Here we used cryo-electron microscopy (cryo-EM), double electron-electron resonance
spectroscopy (DEER), and molecular dynamics (MD) simulations, to capture and …

Labelling techniques such as electron paramagnetic resonance spectroscopy and single-
molecule fluorescence resonance energy transfer, allow access to distances in the range of …

Electron paramagnetic resonance (EPR) has become a powerful probe of conformational
heterogeneity and dynamics of biomolecules. In this Review, we discuss different …