NMR at cryogenic temperatures has the potential to provide rich site‐specific details
regarding biopolymer structure, function, and mechanistic intermediates. Broad spectral …

We introduce TUPÃ, a Python‐based algorithm to calculate and analyze electric fields in
molecular simulations. To demonstrate the features in TUPÃ, we present three test cases in …

NMR chemical shifts provide a sensitive probe of protein structure and dynamics but remain
challenging to predict and interpret. We examine the effect of protein conformational …

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 …

The structure of the transmembrane domain of the pH-activated bacterial potassium channel
KcsA has been extensively characterized, yet little information is available on the structure of …

The bacterial ion channel KcsA has become a useful model of complex K+-ion channels
thanks to its single pore domain structure whose sequence shares many similarities with …

A critical part of ion channel function is the ability to open and close in response to stimuli
and thus conduct ions in a regulated fashion. While x-ray diffraction studies of ion channels …

Proteins are a major constituent of cellular membranes, with an average plasma membrane
being approximately 50% membrane proteins by mass. 1 In addition to their large number …

The intracellular environment is highly crowded (molecular crowding) and differs
significantly from the environment in dilute solutions that we usually use in biochemical …

This work introduces LEGOLAS, a fully open source TorchANI-based neural network model
designed to predict NMR chemical shifts for protein backbone atoms. LEGOLAS has been …